3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate

C17H22N2O2 — CID 167115825

IUPAC3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCCCc2ccccc2)CC1C#N
InChIInChI=1S/C17H22N2O2/c1-14-9-10-19(13-16(14)12-18)17(20)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-11,13H2,1H3
InChIKeyAPVWLIRDBJDLNA-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.24
Rot. Bonds4

About 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate

3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate (PubChem CID 167115825) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
PubChem CID167115825
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate
SMILESCC1CCN(C(=O)OCCCc2ccccc2)CC1C#N
InChIInChI=1S/C17H22N2O2/c1-14-9-10-19(13-16(14)12-18)17(20)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-11,13H2,1H3
InChIKeyAPVWLIRDBJDLNA-UHFFFAOYSA-N
XLogP3.24
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214164
butyl 3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214162
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
2-benzyl-3-(3-methoxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 102957694
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
(2S)-1-(3-phenylpropoxycarbonyl)-2,5-dihydropyrrole-2-carboxylic acid
CID 141441734
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate (CID 167115825) is 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate is CC1CCN(C(=O)OCCCc2ccccc2)CC1C#N.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate?
The InChIKey is APVWLIRDBJDLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-14-9-10-19(13-16(14)12-18)17(20)21-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,14,16H,5,8-11,13H2,1H3.
What are the key properties of 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate?
3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167115825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).