3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid

C15H20N2O3 — CID 129407602

IUPAC3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCCCN1CCC[C@H]1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-2-8-17-9-4-7-13(17)14(18)16-12-6-3-5-11(10-12)15(19)20/h3,5-6,10,13H,2,4,7-9H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyORCQJVHHEVXFRG-ZDUSSCGKSA-N
MW276.34 g/mol
LogP2.20
Rot. Bonds5

About 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid

3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 129407602) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID129407602
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid
SMILESCCCN1CCC[C@H]1C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-2-8-17-9-4-7-13(17)14(18)16-12-6-3-5-11(10-12)15(19)20/h3,5-6,10,13H,2,4,7-9H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1
InChIKeyORCQJVHHEVXFRG-ZDUSSCGKSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 97337283
(2S)-N-[3-(1,3-oxazol-2-yl)phenyl]-1-propylpyrrolidine-2-carboxamide
CID 97098726
N-(6-oxo-1H-pyridin-3-yl)-1-propylpyrrolidine-2-carboxamide
CID 172840482
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;chloride;hydrate
CID 170923314
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;hydrate;hydrochloride
CID 6918111
3-[[2-[(3,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 122028709
(2S)-N-(2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide;4-hydroxy-3-methoxybenzoic acid
CID 129031400
3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 108789701
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
N-phenyl-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 47027276
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
3-[(3-butanoyl-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 119219604

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid (CID 129407602) is 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid is CCCN1CCC[C@H]1C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is ORCQJVHHEVXFRG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-8-17-9-4-7-13(17)14(18)16-12-6-3-5-11(10-12)15(19)20/h3,5-6,10,13H,2,4,7-9H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid?
3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-propylpyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 129407602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).