4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid

C13H16N2O3 — CID 63005459

IUPAC4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCNC2)cc1
InChIInChI=1S/C13H16N2O3/c16-12(11-5-6-14-8-11)15-7-9-1-3-10(4-2-9)13(17)18/h1-4,11,14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyOECVBXCCSJITIH-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.61
Rot. Bonds4

About 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid

4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid (PubChem CID 63005459) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
PubChem CID63005459
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCNC2)cc1
InChIInChI=1S/C13H16N2O3/c16-12(11-5-6-14-8-11)15-7-9-1-3-10(4-2-9)13(17)18/h1-4,11,14H,5-8H2,(H,15,16)(H,17,18)
InChIKeyOECVBXCCSJITIH-UHFFFAOYSA-N
XLogP0.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821
N-[[4-(pyridin-4-ylcarbamoyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119864785
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
N-benzylpiperidine-4-carboxamide
CID 3868064
4-[2-(piperidine-4-carbonylamino)ethyl]benzoic acid
CID 61161224
N-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 63005233
N-[[4-(dimethylsulfamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 119735471
N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005
N-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63005207
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
(3S)-N-[(4-ethylphenyl)methyl]piperidine-3-carboxamide
CID 94688914

Frequently Asked Questions

What is the IUPAC name of 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid (CID 63005459) is 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CCNC2)cc1.
What is the InChIKey of 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid?
The InChIKey is OECVBXCCSJITIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(11-5-6-14-8-11)15-7-9-1-3-10(4-2-9)13(17)18/h1-4,11,14H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid?
4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyrrolidine-3-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 63005459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).