(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate

C16H20NO3- — CID 7410816

IUPAC(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)Nc2ccccc2)CCC[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,16-/m1/s1
InChIKeyGYKACBKRAJXZDQ-PVXIVEMSSA-M
MW274.34 g/mol
LogP1.82
Rot. Bonds3

About (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate

(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 7410816) has the molecular formula C16H20NO3- and a molecular weight of 274.34 g/mol. Its IUPAC name is (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID7410816
Molecular FormulaC16H20NO3-
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)Nc2ccccc2)CCC[C@@]1(C)C(=O)[O-]
InChIInChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,16-/m1/s1
InChIKeyGYKACBKRAJXZDQ-PVXIVEMSSA-M
XLogP1.82
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-1-N,2-N-diphenylcyclohexane-1,2-dicarboxamide
CID 15685590
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
2-(dimethylamino)-N-phenylcyclohexane-1-carboxamide
CID 71440267
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1R,2R)-2-amino-N-phenylcyclohexane-1-carboxamide
CID 10889384
1-methyl-2-(phenylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 82762976
2-anilino-N-phenylcyclohexane-1-carboxamide
CID 12512570
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
2-[[4-(phenylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 5165386
2-methyl-3-N-phenylpiperidine-1,3-dicarboxamide
CID 66701465
trans-(1R,2R)-N-phenyl-2-piperidin-1-ylcyclohexane-1-carboxamide
CID 125470128

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate (CID 7410816) is (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate is C[C@@H]1[C@@H](C(=O)Nc2ccccc2)CCC[C@@]1(C)C(=O)[O-].
What is the InChIKey of (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is GYKACBKRAJXZDQ-PVXIVEMSSA-M. The full InChI is InChI=1S/C16H21NO3/c1-11-13(9-6-10-16(11,2)15(19)20)14(18)17-12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,18)(H,19,20)/p-1/t11-,13+,16-/m1/s1.
What are the key properties of (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate?
(1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1,2-dimethyl-3-(phenylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7410816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).