cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

C17H22NO3- — CID 2222028

IUPACcis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyORQKMANGLIADRO-CABCVRRESA-M
MW288.37 g/mol
LogP1.42
Rot. Bonds5

About cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 2222028) has the molecular formula C17H22NO3- and a molecular weight of 288.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID2222028
Molecular FormulaC17H22NO3-
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Namecis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1
InChIKeyORQKMANGLIADRO-CABCVRRESA-M
XLogP1.42
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
N-[(4-ethylphenyl)methyl]oxolane-2-carboxamide
CID 110779522
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
cis-(1S,2R)-2-[[4-(carboxylatomethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7494747
cis-(1R,2S)-2-(pyridin-2-ylmethylcarbamoyl)cyclohexane-1-carboxylate
CID 6949299

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 2222028) is cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is CCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is ORQKMANGLIADRO-CABCVRRESA-M. The full InChI is InChI=1S/C17H23NO3/c1-2-12-7-9-13(10-8-12)11-18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,14-15H,2-6,11H2,1H3,(H,18,19)(H,20,21)/p-1/t14-,15+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 2222028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).