[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate

C15H21NO2 — CID 21354589

IUPAC[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-12-10-16(9-8-15(12)18-13(2)17)11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyHSCSSFSULCDDCS-WFASDCNBSA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds3

About [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate

[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate (PubChem CID 21354589) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate
PubChem CID21354589
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(Cc2ccccc2)C[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-12-10-16(9-8-15(12)18-13(2)17)11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyHSCSSFSULCDDCS-WFASDCNBSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate?
The IUPAC name of [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate (CID 21354589) is [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate?
The canonical SMILES for [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate is CC(=O)O[C@H]1CCN(Cc2ccccc2)C[C@@H]1C.
What is the InChIKey of [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate?
The InChIKey is HSCSSFSULCDDCS-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-10-16(9-8-15(12)18-13(2)17)11-14-6-4-3-5-7-14/h3-7,12,15H,8-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate?
[(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate has a molecular weight of 247.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-benzyl-3-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 21354589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).