[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate

C22H30O3 — CID 10360034

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1C(=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C22H30O3/c1-14(2)17-10-9-15(3)13-20(17)25-22(24)21-18(11-12-19(21)23)16-7-5-4-6-8-16/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t15-,17+,18+,20-,21?/m1/s1
InChIKeyNNQFDPJMQIRXST-SRPOVUEVSA-N
MW342.48 g/mol
LogP4.75
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate (PubChem CID 10360034) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
PubChem CID10360034
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1C(=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C22H30O3/c1-14(2)17-10-9-15(3)13-20(17)25-22(24)21-18(11-12-19(21)23)16-7-5-4-6-8-16/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t15-,17+,18+,20-,21?/m1/s1
InChIKeyNNQFDPJMQIRXST-SRPOVUEVSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[(1R,5R)-2-oxo-5-phenylcyclohexyl]carbamate
CID 162807999
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 101169926
2,4-dimethylpentan-3-yl (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10881194
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 11300106
[(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2R,3S)-2-phenyl-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 11101399

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate (CID 10360034) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1C(=O)CC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
The InChIKey is NNQFDPJMQIRXST-SRPOVUEVSA-N. The full InChI is InChI=1S/C22H30O3/c1-14(2)17-10-9-15(3)13-20(17)25-22(24)21-18(11-12-19(21)23)16-7-5-4-6-8-16/h4-8,14-15,17-18,20-21H,9-13H2,1-3H3/t15-,17+,18+,20-,21?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate has a molecular weight of 342.48 g/mol, XLogP of 4.75, 4 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] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 10360034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).