ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate

C21H25NO2 — CID 4310973

IUPACethyl 1-benzyl-3-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3
InChIKeyLJHWMEFOWPATJQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.86
Rot. Bonds5

About ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate

ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate (PubChem CID 4310973) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-phenylpiperidine-4-carboxylate
PubChem CID4310973
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Nameethyl 1-benzyl-3-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3
InChIKeyLJHWMEFOWPATJQ-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate (CID 4310973) is ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccccc2)CC1c1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate?
The InChIKey is LJHWMEFOWPATJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-24-21(23)19-13-14-22(15-17-9-5-3-6-10-17)16-20(19)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3.
What are the key properties of ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate?
ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4310973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).