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

C14H17BrN2O3 — CID 107071248

IUPAC1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-3-2-8-17(12(9)13(18)19)14(20)16-11-6-4-10(15)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,16,20)(H,18,19)
InChIKeySJUYKSXSMZAUGM-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.17
Rot. Bonds2

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

1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071248) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107071248
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2ccc(Br)cc2)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-3-2-8-17(12(9)13(18)19)14(20)16-11-6-4-10(15)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,16,20)(H,18,19)
InChIKeySJUYKSXSMZAUGM-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
1-[(3-bromo-4-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071863
1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071299
1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071344
(2R,3R)-N-[4-[[(2R,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 7329733
(2R,3R)-N-[4-[[(2S,3S)-2,3-dimethylpiperidine-1-carbonyl]amino]phenyl]-2,3-dimethylpiperidine-1-carboxamide
CID 11897842
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
3-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071231
1-[(4-ethoxyphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781463
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
1-[2-(4-bromoanilino)-2-oxoethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785737
2-[(4-bromophenyl)carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102889859

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (CID 107071248) is 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)Nc2ccc(Br)cc2)C1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is SJUYKSXSMZAUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-3-2-8-17(12(9)13(18)19)14(20)16-11-6-4-10(15)5-7-11/h4-7,9,12H,2-3,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).