[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate

C16H23NO2 — CID 715182

IUPAC[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(Cc2ccccc2)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H23NO2/c1-12-13(2)17(10-9-16(12)19-14(3)18)11-15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3/t12-,13+,16+/m1/s1
InChIKeyCESFOVNVFNXRAX-WWGRRREGSA-N
MW261.36 g/mol
LogP2.85
Rot. Bonds3

About [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate

[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate (PubChem CID 715182) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
PubChem CID715182
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate
SMILESCC(=O)O[C@H]1CCN(Cc2ccccc2)[C@@H](C)[C@H]1C
InChIInChI=1S/C16H23NO2/c1-12-13(2)17(10-9-16(12)19-14(3)18)11-15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3/t12-,13+,16+/m1/s1
InChIKeyCESFOVNVFNXRAX-WWGRRREGSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R,4S)-2,3-dimethyl-1-(2-phenylethyl)piperidin-4-yl] acetate
CID 715185
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
1-benzyl-2-methyl-3-phenylmethoxypyrrolidine
CID 68728414
methyl (2R,3S,4R)-1-benzyl-4-hydroxy-2-methylpiperidine-3-carboxylate
CID 129407469
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
tert-butyl N-[(2R,3R,4R)-1-benzyl-2,3-dimethylpiperidin-4-yl]carbamate
CID 124526422
1-benzyl-3-chloro-2-methylpyrrolidine
CID 67849385
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126524305
(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
CID 126557725

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate?
The IUPAC name of [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate (CID 715182) is [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate is CC(=O)O[C@H]1CCN(Cc2ccccc2)[C@@H](C)[C@H]1C.
What is the InChIKey of [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate?
The InChIKey is CESFOVNVFNXRAX-WWGRRREGSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-13(2)17(10-9-16(12)19-14(3)18)11-15-7-5-4-6-8-15/h4-8,12-13,16H,9-11H2,1-3H3/t12-,13+,16+/m1/s1.
What are the key properties of [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate?
[(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate has a molecular weight of 261.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-benzyl-2,3-dimethylpiperidin-4-yl] acetate is sourced from PubChem (CID 715182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).