4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C21H22F2N2O3 — CID 71186628

IUPAC4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22F2N2O3/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28)/t13-,19+/m0/s1
InChIKeyXIKLRLSYGRVUSN-ORAYPTAESA-N
MW388.41 g/mol
LogP3.50
Rot. Bonds6

About 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71186628) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID71186628
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Name4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22F2N2O3/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28)/t13-,19+/m0/s1
InChIKeyXIKLRLSYGRVUSN-ORAYPTAESA-N
XLogP3.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium 4-[(1S)-1-[[1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71186631
methyl 4-[1-[[1-[(3,4-difluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoate
CID 78024191
4-[(1S)-1-[[(2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 86731631
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
4-[(1S)-1-[[(2R)-1-[[3-hydroxy-5-(2-methyl-4-sulfamoylphenyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 175989872
4-[1-[[(4S)-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186324
1-benzyl-N-(1-hydroxypropan-2-yl)pyrrolidine-2-carboxamide
CID 110904280
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 96565850

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 71186628) is 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(F)c(F)c1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is XIKLRLSYGRVUSN-ORAYPTAESA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-13(15-5-7-16(8-6-15)21(27)28)24-20(26)19-3-2-10-25(19)12-14-4-9-17(22)18(23)11-14/h4-9,11,13,19H,2-3,10,12H2,1H3,(H,24,26)(H,27,28)/t13-,19+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 388.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71186628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).