[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C28H41NO4 — CID 57234199

IUPAC[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyPANCOFAQARSQHI-ZEQRLZLVSA-N
MW455.64 g/mol
LogP5.50
Rot. Bonds9

About [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 57234199) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID57234199
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyPANCOFAQARSQHI-ZEQRLZLVSA-N
XLogP5.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 57234199) is [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is PANCOFAQARSQHI-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 455.64 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 57234199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).