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

C28H35NO4 — CID 57322586

IUPAC[(1S)-1,3-diphenylpropyl] (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/C28H35NO4/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/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyWQTIHJORCCUQBO-ZEQRLZLVSA-N
MW449.59 g/mol
LogP5.29
Rot. Bonds9

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

[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 57322586) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID57322586
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name[(1S)-1,3-diphenylpropyl] (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/C28H35NO4/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/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24-/m0/s1
InChIKeyWQTIHJORCCUQBO-ZEQRLZLVSA-N
XLogP5.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.29
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)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 57322586) is [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for [(1S)-1,3-diphenylpropyl] (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)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is WQTIHJORCCUQBO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H35NO4/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/h5-10,13-16,23-24H,4,11-12,17-20H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 449.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 57322586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).