1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid

C14H16BrClN2O3 — CID 107071299

IUPAC1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1C(=O)O
InChIInChI=1S/C14H16BrClN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-5-4-9(15)7-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyCELUGPIANKPWFS-UHFFFAOYSA-N
MW375.65 g/mol
LogP3.82
Rot. Bonds2

About 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid

1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071299) has the molecular formula C14H16BrClN2O3 and a molecular weight of 375.65 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107071299
Molecular FormulaC14H16BrClN2O3
Molecular Weight375.65 g/mol
Exact Mass374.00
IUPAC Name1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1C(=O)O
InChIInChI=1S/C14H16BrClN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-5-4-9(15)7-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyCELUGPIANKPWFS-UHFFFAOYSA-N
XLogP3.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071344
1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071248
(3R)-N-(4-bromo-2-chlorophenyl)-3-methylpiperidine-1-carboxamide
CID 40635770
1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885
1-[(3-bromo-4-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071863
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
(2S)-N-(4-bromo-2-chlorophenyl)-2-methylpiperazine-1-carboxamide;hydrochloride
CID 171854913
2-[1-[(4-bromo-2-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691337
1-(3-bromo-5-chlorobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938401
5-bromo-2-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 62074188

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (CID 107071299) is 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)Nc2ccc(Br)cc2Cl)C1C(=O)O.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is CELUGPIANKPWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-5-4-9(15)7-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 375.65 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).