[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate

C26H31NO4 — CID 71563144

IUPAC[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
SMILESCCC[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-11-22(18-17-20-12-5-3-6-13-20)31-26(30)23-16-9-10-19-27(23)25(29)24(28)21-14-7-4-8-15-21/h3-8,12-15,22-23H,2,9-11,16-19H2,1H3/t22-,23-/m0/s1
InChIKeyRNPAXTSSHRVUJY-GOTSBHOMSA-N
MW421.54 g/mol
LogP4.60
Rot. Bonds9

About [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate

[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (PubChem CID 71563144) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
PubChem CID71563144
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
SMILESCCC[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1ccccc1
InChIInChI=1S/C26H31NO4/c1-2-11-22(18-17-20-12-5-3-6-13-20)31-26(30)23-16-9-10-19-27(23)25(29)24(28)21-14-7-4-8-15-21/h3-8,12-15,22-23H,2,9-11,16-19H2,1H3/t22-,23-/m0/s1
InChIKeyRNPAXTSSHRVUJY-GOTSBHOMSA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.60
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 [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The IUPAC name of [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (CID 71563144) is [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.
What is the SMILES notation for [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The canonical SMILES for [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate is CCC[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)c1ccccc1.
What is the InChIKey of [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The InChIKey is RNPAXTSSHRVUJY-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-11-22(18-17-20-12-5-3-6-13-20)31-26(30)23-16-9-10-19-27(23)25(29)24(28)21-14-7-4-8-15-21/h3-8,12-15,22-23H,2,9-11,16-19H2,1H3/t22-,23-/m0/s1.
What are the key properties of [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
[(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 71563144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).