1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid

C17H21BrFNO3 — CID 122113084

IUPAC1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC(Cc1ccc(F)c(Br)c1)C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C17H21BrFNO3/c1-10(7-12-4-6-15(19)14(18)8-12)16(21)20-9-13(17(22)23)5-3-11(20)2/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,22,23)
InChIKeyWIZFNIOAEQLWMC-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.48
Rot. Bonds4

About 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113084) has the molecular formula C17H21BrFNO3 and a molecular weight of 386.26 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113084
Molecular FormulaC17H21BrFNO3
Molecular Weight386.26 g/mol
Exact Mass385.07
IUPAC Name1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC(Cc1ccc(F)c(Br)c1)C(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C17H21BrFNO3/c1-10(7-12-4-6-15(19)14(18)8-12)16(21)20-9-13(17(22)23)5-3-11(20)2/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,22,23)
InChIKeyWIZFNIOAEQLWMC-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]piperidine-3-carboxylic acid
CID 124692592
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872
1-[2-(2,6-difluorophenyl)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122112934
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
(3R)-1-[(2R)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692606
2-[(2S)-4-[(2S)-3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]morpholin-2-yl]acetic acid
CID 124688293
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977411
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
(3S)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 97323823
1-(3-ethyl-2-methylpentanoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112693

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122113084) is 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid is CC(Cc1ccc(F)c(Br)c1)C(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is WIZFNIOAEQLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO3/c1-10(7-12-4-6-15(19)14(18)8-12)16(21)20-9-13(17(22)23)5-3-11(20)2/h4,6,8,10-11,13H,3,5,7,9H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 386.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-fluorophenyl)-2-methylpropanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).