cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate

C20H28O2 — CID 101412159

IUPACcis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
SMILES[2H][C@]1(C(=O)OC2CC(C)CCC2C(C)C)[13CH2][C@H]1c1ccccc1
InChIInChI=1S/C20H28O2/c1-13(2)16-10-9-14(3)11-19(16)22-20(21)18-12-17(18)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14?,16?,17-,18-,19?/m0/s1/i12+1,18D
InChIKeyNWQIYPLHWGNZLH-COILIUBHSA-N
MW302.44 g/mol
LogP4.79
Rot. Bonds4

About cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate

cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate (PubChem CID 101412159) has the molecular formula C20H28O2 and a molecular weight of 302.44 g/mol. Its IUPAC name is cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
PubChem CID101412159
Molecular FormulaC20H28O2
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Namecis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
SMILES[2H][C@]1(C(=O)OC2CC(C)CCC2C(C)C)[13CH2][C@H]1c1ccccc1
InChIInChI=1S/C20H28O2/c1-13(2)16-10-9-14(3)11-19(16)22-20(21)18-12-17(18)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14?,16?,17-,18-,19?/m0/s1/i12+1,18D
InChIKeyNWQIYPLHWGNZLH-COILIUBHSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 101169926
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11101399
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S,3R)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11732083
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 121431929
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
CID 154685218
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596

Frequently Asked Questions

What is the IUPAC name of cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate?
The IUPAC name of cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate (CID 101412159) is cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate?
The canonical SMILES for cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate is [2H][C@]1(C(=O)OC2CC(C)CCC2C(C)C)[13CH2][C@H]1c1ccccc1.
What is the InChIKey of cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate?
The InChIKey is NWQIYPLHWGNZLH-COILIUBHSA-N. The full InChI is InChI=1S/C20H28O2/c1-13(2)16-10-9-14(3)11-19(16)22-20(21)18-12-17(18)15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14?,16?,17-,18-,19?/m0/s1/i12+1,18D.
What are the key properties of cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate?
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate has a molecular weight of 302.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate is sourced from PubChem (CID 101412159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).