trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid

C14H17NO3 — CID 41097609

IUPACtrans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyCMLOGIAOLIBOQF-RYUDHWBXSA-N
MW247.29 g/mol
LogP2.52
Rot. Bonds3

About trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 41097609) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID41097609
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nametrans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12-/m0/s1
InChIKeyCMLOGIAOLIBOQF-RYUDHWBXSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 3948884
(1S)-2-[(phenylcarbamoylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 46738372
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-[(2-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2884537
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
trans-(1R,2R)-2-amino-N-phenylcyclohexane-1-carboxamide
CID 10889384
2-[[4-(3-phenylpropanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17233524
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid (CID 41097609) is trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1.
What is the InChIKey of trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is CMLOGIAOLIBOQF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17NO3/c16-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(17)18/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,16)(H,17,18)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.52, 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-(phenylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 41097609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).