[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate

C18H23NO2 — CID 10891437

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23NO2/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)15-7-5-14(11-19)6-8-15/h5-8,12-13,16-17H,4,9-10H2,1-3H3/t13-,16+,17-/m0/s1
InChIKeyFJUXFXWPKXKEFT-XKQJLSEDSA-N
MW285.39 g/mol
LogP4.18
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate (PubChem CID 10891437) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
PubChem CID10891437
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H23NO2/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)15-7-5-14(11-19)6-8-15/h5-8,12-13,16-17H,4,9-10H2,1-3H3/t13-,16+,17-/m0/s1
InChIKeyFJUXFXWPKXKEFT-XKQJLSEDSA-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

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
CID 22846707
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,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66462192
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate (CID 10891437) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate?
The InChIKey is FJUXFXWPKXKEFT-XKQJLSEDSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12(2)16-9-4-13(3)10-17(16)21-18(20)15-7-5-14(11-19)6-8-15/h5-8,12-13,16-17H,4,9-10H2,1-3H3/t13-,16+,17-/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-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 [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate is sourced from PubChem (CID 10891437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).