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

C16H20NO3- — CID 6943646

IUPACcis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1
InChIKeyPSSBIXAJHLXFLI-KGLIPLIRSA-M
MW274.34 g/mol
LogP1.17
Rot. Bonds4

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

cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 6943646) has the molecular formula C16H20NO3- and a molecular weight of 274.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID6943646
Molecular FormulaC16H20NO3-
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Namecis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1
InChIInChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1
InChIKeyPSSBIXAJHLXFLI-KGLIPLIRSA-M
XLogP1.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 2222028
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
2-benzyl-N-[(4-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 161394271
trans-(1R,2R)-2-[[(4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 7311337
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
trans-(1R,2R)-2-N-[(4-methylphenyl)methyl]-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide
CID 10413839
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
N-[(4-methylphenyl)methyl]thiolane-2-carboxamide
CID 110850879
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 6943646) is cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is Cc1ccc(CNC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1.
What is the InChIKey of cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PSSBIXAJHLXFLI-KGLIPLIRSA-M. The full InChI is InChI=1S/C16H21NO3/c1-11-6-8-12(9-7-11)10-17-15(18)13-4-2-3-5-14(13)16(19)20/h6-9,13-14H,2-5,10H2,1H3,(H,17,18)(H,19,20)/p-1/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.17, 4 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-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6943646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).