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

C21H29NO2 — CID 11067402

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C#N)CCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-15(2)19-12-9-16(3)13-20(19)24-21(23)18(14-22)11-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-13H2,1-3H3/t16-,18?,19+,20-/m1/s1
InChIKeyMQKRXBCGXOICRW-REINYZJRSA-N
MW327.47 g/mol
LogP4.76
Rot. Bonds6

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate (PubChem CID 11067402) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
PubChem CID11067402
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C#N)CCc1ccccc1
InChIInChI=1S/C21H29NO2/c1-15(2)19-12-9-16(3)13-20(19)24-21(23)18(14-22)11-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-13H2,1-3H3/t16-,18?,19+,20-/m1/s1
InChIKeyMQKRXBCGXOICRW-REINYZJRSA-N
XLogP4.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
CID 164676063
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-methyl-3-phenyl-2-trimethylsilylpropanoate
CID 14001581
(5-methyl-2-propan-2-ylcyclohexyl) 2-(2-aminophenyl)acetate
CID 61308508
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
CID 18469616

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate (CID 11067402) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(C#N)CCc1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate?
The InChIKey is MQKRXBCGXOICRW-REINYZJRSA-N. The full InChI is InChI=1S/C21H29NO2/c1-15(2)19-12-9-16(3)13-20(19)24-21(23)18(14-22)11-10-17-7-5-4-6-8-17/h4-8,15-16,18-20H,9-13H2,1-3H3/t16-,18?,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate has a molecular weight of 327.47 g/mol, XLogP of 4.76, 6 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] 2-cyano-4-phenylbutanoate is sourced from PubChem (CID 11067402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).