1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid

C15H19BrN2O3 — CID 107576358

IUPAC1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCc1cc(NC(=O)N2CCCCC2C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H19BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-15(21)18-6-4-3-5-12(18)14(19)20/h7-8,12H,3-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNSGRXQHEWZYGGM-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.54
Rot. Bonds2

About 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid

1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 107576358) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID107576358
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
SMILESCc1cc(NC(=O)N2CCCCC2C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H19BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-15(21)18-6-4-3-5-12(18)14(19)20/h7-8,12H,3-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNSGRXQHEWZYGGM-UHFFFAOYSA-N
XLogP3.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid (CID 107576358) is 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid is Cc1cc(NC(=O)N2CCCCC2C(=O)O)cc(C)c1Br.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is NSGRXQHEWZYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-15(21)18-6-4-3-5-12(18)14(19)20/h7-8,12H,3-6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid?
1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 107576358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).