5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid

C13H15BrN2O3 — CID 114061337

IUPAC5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
SMILESNC(=O)C1CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-1-2-11(10(7-9)13(18)19)16-5-3-8(4-6-16)12(15)17/h1-2,7-8H,3-6H2,(H2,15,17)(H,18,19)
InChIKeyGJMQNCANZFFGDW-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.85
Rot. Bonds3

About 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid

5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid (PubChem CID 114061337) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
PubChem CID114061337
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid
SMILESNC(=O)C1CCN(c2ccc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-1-2-11(10(7-9)13(18)19)16-5-3-8(4-6-16)12(15)17/h1-2,7-8H,3-6H2,(H2,15,17)(H,18,19)
InChIKeyGJMQNCANZFFGDW-UHFFFAOYSA-N
XLogP1.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)-5-bromophenyl]piperidine-4-carboxamide
CID 82971943
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxamide
CID 24699357
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
1-(4-fluoro-2-formylphenyl)piperidine-4-carboxamide
CID 43312913
1-(4-bromo-2-hydroxybenzoyl)piperidine-4-carboxamide
CID 47080579
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
CID 114894017
4-(4-bromo-2-carbamoylphenyl)morpholine-2-carboxylic acid
CID 114890055
1-[5-bromo-2-[4-(1-hydroxyethyl)piperidin-1-yl]phenyl]ethanone
CID 106836240
4-(4-carbamoylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 81233126

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid (CID 114061337) is 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid is NC(=O)C1CCN(c2ccc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid?
The InChIKey is GJMQNCANZFFGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-1-2-11(10(7-9)13(18)19)16-5-3-8(4-6-16)12(15)17/h1-2,7-8H,3-6H2,(H2,15,17)(H,18,19).
What are the key properties of 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid?
5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-carbamoylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 114061337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).