trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C14H16ClNO3 — CID 786077

IUPACtrans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyGWTZBHJKEUEFMK-UWVGGRQHSA-N
MW281.74 g/mol
LogP3.17
Rot. Bonds3

About trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 786077) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID786077
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nametrans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1Cl
InChIInChI=1S/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKeyGWTZBHJKEUEFMK-UWVGGRQHSA-N
XLogP3.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977750
2-[(2-aminophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 61403717
N-(2-chlorophenyl)-2-(hydroxymethyl)cyclohexane-1-carboxamide
CID 82123218
2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2884537
trans-(1R,2R)-2-(naphthalen-1-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 823443
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
N-(2-chlorophenyl)cyclopropanecarboxamide
CID 849222
2-[(2-tert-butylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 22688945
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
2-[(2-pyrrolidin-1-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974434
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
2-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 104576281

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 786077) is trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1Cl.
What is the InChIKey of trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GWTZBHJKEUEFMK-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(18)19/h3-4,7-10H,1-2,5-6H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 3.17, 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-[(2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 786077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).