trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H15Cl2NO3 — CID 888025

IUPACtrans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVSMUYYFJVFSVCA-RYUDHWBXSA-N
MW316.18 g/mol
LogP3.82
Rot. Bonds3

About trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 888025) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID888025
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nametrans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVSMUYYFJVFSVCA-RYUDHWBXSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 56972207
cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 42300958
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 896988
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2-[(3,5-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64818045
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 991046
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107571596
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 786077
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 888025) is trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VSMUYYFJVFSVCA-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 888025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).