Standard Compound Records

Database Entry: cq_10491

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3,4-dehydro-d/l-proline
Synonyms:3,4-dehydro-d/l-proline;(1)-2,3-Dihydro-1H-pyrrole-2-carboxylic acid;1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (+-)-;3395-35-5;DL-3,4-Dehydroproline;EINECS 222-243-3;2,5-dihydro-1H-pyrrole-2-carboxylic acid
Molecular Weight:113.11458
Formula:C5H7NO2
CAS:3395-35-5
Isomeric SMILES:C1C=CC(N1)C(=O)O
Canonical SMILES:C1C=CC(N1)C(=O)O
InChI:InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.14 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:680495
PubChem CID:97858
ChemIDplus:003395355
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|dehydro_proline|

NMR related

MMCD Experimental_NMR: expnmr_00039 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2141312,10,5,63356.659.795N_AN_A
2C3121114,13,311126.0142.400N_AN_A
3C3131212,15,422143.5137.891N_AN_A
4C3151413,10,11,74468.775.715N_AN_A
5N10914,15,266N_A43.820N_AN_A
6C4111015,8,955174.0185.775N_AN_A
7O871177N_AN_AN_AN_A
8O9811,187N_AN_AN_AN_A
9H5514N_AN_A3.175.330N_AN_A
10H6514N_AN_A3.274.721N_AN_A
11H3312N_AN_A5.757.387N_AN_A
12H4413N_AN_A5.757.337N_AN_A
13H7615N_AN_A4.185.352N_AN_A
14H2210N_AN_A2.01.429N_AN_A
15H119N_AN_A12.356.295N_AN_A

Mass Spectra related

C12N14 Mass data:113.047678474
C13N14 Mass data:118.064452663
C12N15 Mass data:114.044713367
C13N15 Mass data:119.061487556

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: