5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

C13H15BrN2O3 — CID 62074012

IUPAC5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H15BrN2O3/c1-8-4-5-16(7-8)13(19)15-11-3-2-9(14)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyCZHYSQYXVMWBHO-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.02
Rot. Bonds2

About 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid

5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (PubChem CID 62074012) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
PubChem CID62074012
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
SMILESCC1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H15BrN2O3/c1-8-4-5-16(7-8)13(19)15-11-3-2-9(14)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyCZHYSQYXVMWBHO-UHFFFAOYSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
5-bromo-2-[(2,6-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074006
4-bromo-2-[(4-methylazepane-1-carbonyl)amino]benzoic acid
CID 63625124
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188
4-bromo-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 79181856
5-iodo-2-[(3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 63111649
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
5-bromo-2-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 83219059
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid (CID 62074012) is 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is CC1CCN(C(=O)Nc2ccc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
The InChIKey is CZHYSQYXVMWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-4-5-16(7-8)13(19)15-11-3-2-9(14)6-10(11)12(17)18/h2-3,6,8H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid?
5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 62074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).