[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate

C16H21NO2 — CID 15271138

IUPAC[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
SMILESC=C1CCN(Cc2ccccc2)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H21NO2/c1-12-9-10-17(11-15-7-5-4-6-8-15)13(2)16(12)19-14(3)18/h4-8,13,16H,1,9-11H2,2-3H3/t13-,16-/m0/s1
InChIKeyJRANFZUPAVXEMX-BBRMVZONSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds3

About [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate

[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate (PubChem CID 15271138) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
PubChem CID15271138
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate
SMILESC=C1CCN(Cc2ccccc2)[C@@H](C)[C@H]1OC(C)=O
InChIInChI=1S/C16H21NO2/c1-12-9-10-17(11-15-7-5-4-6-8-15)13(2)16(12)19-14(3)18/h4-8,13,16H,1,9-11H2,2-3H3/t13-,16-/m0/s1
InChIKeyJRANFZUPAVXEMX-BBRMVZONSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The IUPAC name of [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate (CID 15271138) is [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The canonical SMILES for [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate is C=C1CCN(Cc2ccccc2)[C@@H](C)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
The InChIKey is JRANFZUPAVXEMX-BBRMVZONSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-9-10-17(11-15-7-5-4-6-8-15)13(2)16(12)19-14(3)18/h4-8,13,16H,1,9-11H2,2-3H3/t13-,16-/m0/s1.
What are the key properties of [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate?
[(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate has a molecular weight of 259.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-2-methyl-4-methylidenepiperidin-3-yl] acetate is sourced from PubChem (CID 15271138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).