1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C15H18BrFN2O3 — CID 122122233

IUPAC1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cc(Br)ccc2F)C1
InChIInChI=1S/C15H18BrFN2O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-6-10-5-12(16)2-3-13(10)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyXJMCTKMGHUDPLY-UHFFFAOYSA-N
MW373.22 g/mol
LogP2.84
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122122233) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122122233
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCc2cc(Br)ccc2F)C1
InChIInChI=1S/C15H18BrFN2O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-6-10-5-12(16)2-3-13(10)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyXJMCTKMGHUDPLY-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-cyclopropyl-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123924
1-[3-(2-fluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123692
5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122121950
N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
1-[(4-bromophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101767
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
1-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011027
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122122233) is 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCc2cc(Br)ccc2F)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XJMCTKMGHUDPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-9-4-11(14(20)21)8-19(7-9)15(22)18-6-10-5-12(16)2-3-13(10)17/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 373.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122122233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).