4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid

C13H16N2O3 — CID 61156861

IUPAC4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H16N2O3/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18/h3-6,11,14H,1-2,7-8H2,(H,15,16)(H,17,18)
InChIKeyRYODXIKRQINALS-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.75
Rot. Bonds4

About 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid

4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid (PubChem CID 61156861) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
PubChem CID61156861
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2)cc1
InChIInChI=1S/C13H16N2O3/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18/h3-6,11,14H,1-2,7-8H2,(H,15,16)(H,17,18)
InChIKeyRYODXIKRQINALS-UHFFFAOYSA-N
XLogP0.75
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 ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
N-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82132903
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
4-[2-[[(2S)-piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 103869402
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849
(2S)-N-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxamide
CID 15391796
N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 43094683
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 18424074
(2S)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119836228

Frequently Asked Questions

What is the IUPAC name of 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid?
The IUPAC name of 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid (CID 61156861) is 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)C2CCCN2)cc1.
What is the InChIKey of 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid?
The InChIKey is RYODXIKRQINALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18/h3-6,11,14H,1-2,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid?
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid is sourced from PubChem (CID 61156861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).