trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H18BrNO3 — CID 46930368

IUPACtrans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c1-17(13-9-5-4-8-12(13)16)14(18)10-6-2-3-7-11(10)15(19)20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyLTIATZKLQNPAMO-QWRGUYRKSA-N
MW340.22 g/mol
LogP3.30
Rot. Bonds3

About trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 46930368) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID46930368
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nametrans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1Br
InChIInChI=1S/C15H18BrNO3/c1-17(13-9-5-4-8-12(13)16)14(18)10-6-2-3-7-11(10)15(19)20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11-/m0/s1
InChIKeyLTIATZKLQNPAMO-QWRGUYRKSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042642
2-[methyl(1-phenylethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43579997
N-(3-bromo-2-methylphenyl)-N-methylcyclohexanecarboxamide
CID 86681328
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
2-[ethyl-(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977682
2-[ethyl-(2-fluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978665
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053
cis-(1R,2S)-2-[[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22842791
(2-bromophenyl)-cyclopropylcarbamic acid
CID 174207463
2-[[(2-fluorophenyl)-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 64816362
N-(2-bromophenyl)-N-methylmorpholine-3-carboxamide
CID 115177610

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 46930368) is trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1Br.
What is the InChIKey of trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LTIATZKLQNPAMO-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-17(13-9-5-4-8-12(13)16)14(18)10-6-2-3-7-11(10)15(19)20/h4-5,8-11H,2-3,6-7H2,1H3,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46930368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).