3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

C14H17N3O4 — CID 61200147

IUPAC3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESNC(=O)C1CCCN1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c15-12(18)11-5-2-6-17(11)14(21)16-8-9-3-1-4-10(7-9)13(19)20/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyNUBMUVFFNYBTJA-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.54
Rot. Bonds4

About 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid

3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 61200147) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID61200147
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
SMILESNC(=O)C1CCCN1C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c15-12(18)11-5-2-6-17(11)14(21)16-8-9-3-1-4-10(7-9)13(19)20/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyNUBMUVFFNYBTJA-UHFFFAOYSA-N
XLogP0.54
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
N-benzyl-2-carbamimidoylpyrrolidine-1-carboxamide
CID 107654638
1-[(3-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61204446
(2R)-1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923149
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
(2R)-1-[(3,4-difluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922690
3-[(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)methyl]benzoic acid
CID 66371097

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid (CID 61200147) is 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is NC(=O)C1CCCN1C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is NUBMUVFFNYBTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-12(18)11-5-2-6-17(11)14(21)16-8-9-3-1-4-10(7-9)13(19)20/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid?
3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-carbamoylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 61200147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).