1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid

C13H16BrNO2 — CID 117008239

IUPAC1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H16BrNO2/c1-9-7-11(14)4-5-12(9)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyRHCKPSJRYMBRRX-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid

1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid (PubChem CID 117008239) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
PubChem CID117008239
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
SMILESCc1cc(Br)ccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H16BrNO2/c1-9-7-11(14)4-5-12(9)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyRHCKPSJRYMBRRX-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-(2-amino-5-bromophenyl)piperidine-3-carboxamide
CID 65341597
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318320
4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
CID 63212722
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
5-bromo-2-[3-(dimethylamino)piperidin-1-yl]benzoic acid
CID 114895868
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
CID 23091070
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanone
CID 82966788

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid (CID 117008239) is 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid is Cc1cc(Br)ccc1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid?
The InChIKey is RHCKPSJRYMBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-7-11(14)4-5-12(9)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid?
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 117008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).