1,2-diphenylethyl 1-methylpiperidine-4-carboxylate

C21H25NO2 — CID 70925787

IUPAC1,2-diphenylethyl 1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)OC(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25NO2/c1-22-14-12-19(13-15-22)21(23)24-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3
InChIKeyIMQBFQACDUPYDP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.86
Rot. Bonds5

About 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate

1,2-diphenylethyl 1-methylpiperidine-4-carboxylate (PubChem CID 70925787) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name1,2-diphenylethyl 1-methylpiperidine-4-carboxylate
PubChem CID70925787
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name1,2-diphenylethyl 1-methylpiperidine-4-carboxylate
SMILESCN1CCC(C(=O)OC(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H25NO2/c1-22-14-12-19(13-15-22)21(23)24-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3
InChIKeyIMQBFQACDUPYDP-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 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate (CID 70925787) is 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate is CN1CCC(C(=O)OC(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate?
The InChIKey is IMQBFQACDUPYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-22-14-12-19(13-15-22)21(23)24-20(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19-20H,12-16H2,1H3.
What are the key properties of 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate?
1,2-diphenylethyl 1-methylpiperidine-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 1,2-diphenylethyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 70925787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).