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

C15H19BrN2O3 — CID 43318320

IUPAC1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-12(16)7-10(2)13(9)17-15(21)18-5-3-4-11(8-18)14(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZOEFPTKLMKXGKZ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.39
Rot. Bonds2

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

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 43318320) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID43318320
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H19BrN2O3/c1-9-6-12(16)7-10(2)13(9)17-15(21)18-5-3-4-11(8-18)14(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyZOEFPTKLMKXGKZ-UHFFFAOYSA-N
XLogP3.39
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 ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
(3R)-1-[(2,4,6-tribromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127096
N-(4-bromo-2,6-dimethylphenyl)azepane-1-carboxamide
CID 47223457
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
N-(4-bromo-2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47223501
N-(4-bromo-2,6-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110892772
1-[(3-bromo-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 82860741
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43347865
(3R)-1-[(2,6-dichloro-3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81127901
(3S)-1-[(2,4,6-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81119479
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
1-[(4-bromo-2-methoxy-6-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122077474

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 43318320) is 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid is Cc1cc(Br)cc(C)c1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZOEFPTKLMKXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9-6-12(16)7-10(2)13(9)17-15(21)18-5-3-4-11(8-18)14(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43318320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).