2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid

C13H16N2O3 — CID 63654397

IUPAC2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-4-5-10(8-11(9)12(16)17)14-13(18)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBLNZSBZJUPSBQC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.32
Rot. Bonds2

About 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid

2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid (PubChem CID 63654397) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
PubChem CID63654397
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
SMILESCc1ccc(NC(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-9-4-5-10(8-11(9)12(16)17)14-13(18)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyBLNZSBZJUPSBQC-UHFFFAOYSA-N
XLogP2.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762
2-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63652481
5-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 81108634
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
5-[(3,5-dimethylpiperidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 63654758
5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
N-[4-[(5-amino-2-methylbenzoyl)amino]phenyl]azepane-1-carboxamide;hydrochloride
CID 120628975
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid?
The IUPAC name of 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid (CID 63654397) is 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid.
What is the SMILES notation for 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid?
The canonical SMILES for 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid is Cc1ccc(NC(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid?
The InChIKey is BLNZSBZJUPSBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-4-5-10(8-11(9)12(16)17)14-13(18)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid?
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid is sourced from PubChem (CID 63654397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).