3-phenylpropyl 3-methylpiperidine-2-carboxylate

C16H23NO2 — CID 107071149

IUPAC3-phenylpropyl 3-methylpiperidine-2-carboxylate
SMILESCC1CCCNC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13-7-5-11-17-15(13)16(18)19-12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15,17H,5-7,10-12H2,1H3
InChIKeyOKWFCNUVOWWARG-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.55
Rot. Bonds5

About 3-phenylpropyl 3-methylpiperidine-2-carboxylate

3-phenylpropyl 3-methylpiperidine-2-carboxylate (PubChem CID 107071149) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3-phenylpropyl 3-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-methylpiperidine-2-carboxylate
PubChem CID107071149
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3-phenylpropyl 3-methylpiperidine-2-carboxylate
SMILESCC1CCCNC1C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-13-7-5-11-17-15(13)16(18)19-12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15,17H,5-7,10-12H2,1H3
InChIKeyOKWFCNUVOWWARG-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895048
N,N-dibenzyl-3-methylpiperidine-2-carboxamide
CID 130158118
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
tert-butyl 3-phenylpropyl carbonate
CID 24789021
ethane;3-(2-methylcyclopentyl)oxypropylbenzene
CID 145106111
2-phenoxyethyl pyrrolidine-2-carboxylate
CID 61302272
3-methyl-N-(2-phenylsulfanylethyl)piperidine-2-carboxamide
CID 107067830
methyl 2-[(3-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 107068110
3-phenylpropyl 1,1-bis(2-cyclohexyl-2-oxoacetyl)piperidin-1-ium-2-carboxylate
CID 22616191

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-methylpiperidine-2-carboxylate?
The IUPAC name of 3-phenylpropyl 3-methylpiperidine-2-carboxylate (CID 107071149) is 3-phenylpropyl 3-methylpiperidine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-methylpiperidine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-methylpiperidine-2-carboxylate is CC1CCCNC1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 3-methylpiperidine-2-carboxylate?
The InChIKey is OKWFCNUVOWWARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-7-5-11-17-15(13)16(18)19-12-6-10-14-8-3-2-4-9-14/h2-4,8-9,13,15,17H,5-7,10-12H2,1H3.
What are the key properties of 3-phenylpropyl 3-methylpiperidine-2-carboxylate?
3-phenylpropyl 3-methylpiperidine-2-carboxylate has a molecular weight of 261.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-methylpiperidine-2-carboxylate is sourced from PubChem (CID 107071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).