[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate

C20H23NO2 — CID 769614

IUPAC[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
SMILESCN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H23NO2/c1-21-14-8-13-18(15-21)23-20(22)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-/m0/s1
InChIKeyJOOITGNDMHFLJI-SFHVURJKSA-N
MW309.41 g/mol
LogP3.46
Rot. Bonds4

About [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate

[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate (PubChem CID 769614) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate.

Molecular Properties

Compound Name[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
PubChem CID769614
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
SMILESCN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C20H23NO2/c1-21-14-8-13-18(15-21)23-20(22)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-/m0/s1
InChIKeyJOOITGNDMHFLJI-SFHVURJKSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate?
The IUPAC name of [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate (CID 769614) is [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate.
What is the SMILES notation for [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate?
The canonical SMILES for [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate is CN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate?
The InChIKey is JOOITGNDMHFLJI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO2/c1-21-14-8-13-18(15-21)23-20(22)19(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18-19H,8,13-15H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate?
[(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate has a molecular weight of 309.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methylpiperidin-3-yl] 2,2-diphenylacetate is sourced from PubChem (CID 769614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).