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

C26H31NO4 — CID 71563142

IUPAC[(3R)-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+/m1/s1
InChIKeyRNPAXTSSHRVUJY-PKTZIBPZSA-N
MW421.54 g/mol
LogP4.60
Rot. Bonds9

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

[(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (PubChem CID 71563142) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate
PubChem CID71563142
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(3R)-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+/m1/s1
InChIKeyRNPAXTSSHRVUJY-PKTZIBPZSA-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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Related Compounds

N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 445645
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9798935
1-(2-Oxo-2-phenyl-acetyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9871036
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9891805
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-phenethyl-3-phenyl-propyl ester
CID 15380471
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
2-oxo-2-phenylethyl N-acetylphenylalaninate
CID 2914367
2-(4-Ethylphenyl)-2-oxoethyl 2-{[(4-methylcyclohexyl)carbonyl]amino}-3-phenylpropanoate
CID 4326570
3-Phenyl-1-propyl 1-(1,2-dioxo-3,3-dimethylpentyl)-2-piperidinecarboxylate
CID 9885875
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 15380466

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The IUPAC name of [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate (CID 71563142) is [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate.
What is the SMILES notation for [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The canonical SMILES for [(3R)-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 [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
The InChIKey is RNPAXTSSHRVUJY-PKTZIBPZSA-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+/m1/s1.
What are the key properties of [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate?
[(3R)-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 [(3R)-1-phenylhexan-3-yl] (2S)-1-(2-oxo-2-phenylacetyl)piperidine-2-carboxylate is sourced from PubChem (CID 71563142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).