[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate

C18H23NO2 — CID 101017794

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H23NO2/c1-12(2)16-8-7-13(3)9-17(16)21-18(20)15-6-4-5-14(10-15)11-19/h4-6,10,12-13,16-17H,7-9H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyBBZRGWNAILQMIE-XOKHGSTOSA-N
MW285.39 g/mol
LogP4.18
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate (PubChem CID 101017794) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
PubChem CID101017794
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(C#N)c1
InChIInChI=1S/C18H23NO2/c1-12(2)16-8-7-13(3)9-17(16)21-18(20)15-6-4-5-14(10-15)11-19/h4-6,10,12-13,16-17H,7-9H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyBBZRGWNAILQMIE-XOKHGSTOSA-N
XLogP4.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121107

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate (CID 101017794) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(C#N)c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate?
The InChIKey is BBZRGWNAILQMIE-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(2)16-8-7-13(3)9-17(16)21-18(20)15-6-4-5-14(10-15)11-19/h4-6,10,12-13,16-17H,7-9H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate has a molecular weight of 285.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate is sourced from PubChem (CID 101017794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).