1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

C13H13BrF2N2O3 — CID 43347865

IUPAC1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H13BrF2N2O3/c14-9-4-8(15)5-10(16)11(9)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20)
InChIKeyAAGFOLDOOATUQV-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.06
Rot. Bonds2

About 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 43347865) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID43347865
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC Name1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Nc2c(F)cc(F)cc2Br)C1
InChIInChI=1S/C13H13BrF2N2O3/c14-9-4-8(15)5-10(16)11(9)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20)
InChIKeyAAGFOLDOOATUQV-UHFFFAOYSA-N
XLogP3.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119479
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43168350
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
1-[(2-bromo-6-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 107601918
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
N-(2-bromo-6-chloro-4-fluorophenyl)azepane-1-carboxamide
CID 103578333
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid (CID 43347865) is 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Nc2c(F)cc(F)cc2Br)C1.
What is the InChIKey of 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is AAGFOLDOOATUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c14-9-4-8(15)5-10(16)11(9)17-13(21)18-3-1-2-7(6-18)12(19)20/h4-5,7H,1-3,6H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 363.16 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43347865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).