4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid

C13H16N2O3 — CID 104698233

IUPAC4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCN(C(=O)N1CCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-14(13(18)15-8-2-3-9-15)11-6-4-10(5-7-11)12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyPNUISHHXFRRCLC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.04
Rot. Bonds2

About 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid

4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 104698233) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID104698233
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCN(C(=O)N1CCCC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-14(13(18)15-8-2-3-9-15)11-6-4-10(5-7-11)12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyPNUISHHXFRRCLC-UHFFFAOYSA-N
XLogP2.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-phenylpiperidine-1-carboxamide
CID 54133936
N-(4-carbamothioylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 79162223
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481
4-[[azepane-1-carbonyl(methyl)amino]methyl]benzoic acid
CID 61188179
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
1-[(4-hydroxyphenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 107736891
N-(3-aminophenyl)-N-methylazepane-1-carboxamide
CID 79152179
1-[methyl(phenyl)carbamoyl]piperidine-4-carboxylic acid
CID 28513181
4-[methyl-[4-(1-methylbenzimidazole-5-carbonyl)piperidine-1-carbonyl]amino]benzoic acid
CID 146627100
(3R)-1-[(4-fluorophenyl)-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81121086
4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
CID 69397190
CID 69397190

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid (CID 104698233) is 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid is CN(C(=O)N1CCCC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is PNUISHHXFRRCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14(13(18)15-8-2-3-9-15)11-6-4-10(5-7-11)12(16)17/h4-7H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid?
4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 104698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).