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

C14H16BrFN2O3 — CID 107071344

IUPAC1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2cc(Br)ccc2F)C1C(=O)O
InChIInChI=1S/C14H16BrFN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-7-9(15)4-5-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyQAUULEYLORBZAQ-UHFFFAOYSA-N
MW359.20 g/mol
LogP3.31
Rot. Bonds2

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

1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071344) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107071344
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)Nc2cc(Br)ccc2F)C1C(=O)O
InChIInChI=1S/C14H16BrFN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-7-9(15)4-5-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyQAUULEYLORBZAQ-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-chlorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071299
1-[(3-bromo-4-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071863
1-[(4-bromophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071248
1-[(2-fluoro-4-methylphenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071284
1-(2,4-dibromobenzoyl)-3-methylpiperidine-2-carboxylic acid
CID 107938402
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
3-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071231
3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782533
1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid (CID 107071344) is 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)Nc2cc(Br)ccc2F)C1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is QAUULEYLORBZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-8-3-2-6-18(12(8)13(19)20)14(21)17-11-7-9(15)4-5-10(11)16/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 359.20 g/mol, XLogP of 3.31, 2 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)carbamoyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).