[(2S)-1-benzylpiperidin-2-yl]methyl acetate

C15H21NO2 — CID 134966580

IUPAC[(2S)-1-benzylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-13(17)18-12-15-9-5-6-10-16(15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3/t15-/m0/s1
InChIKeyVFCLXZULNUILER-HNNXBMFYSA-N
MW247.34 g/mol
LogP2.60
Rot. Bonds4

About [(2S)-1-benzylpiperidin-2-yl]methyl acetate

[(2S)-1-benzylpiperidin-2-yl]methyl acetate (PubChem CID 134966580) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(2S)-1-benzylpiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S)-1-benzylpiperidin-2-yl]methyl acetate
PubChem CID134966580
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(2S)-1-benzylpiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C15H21NO2/c1-13(17)18-12-15-9-5-6-10-16(15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3/t15-/m0/s1
InChIKeyVFCLXZULNUILER-HNNXBMFYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
Benzenemethanaminium, N,N-dimethyl-N-[2-[(2-methyl-1-oxo-2-propen-1-yl)oxy]ethyl]-, chloride (1:1)
CID 94530
Dimethylaminoethyl acrylate benzyl chloride
CID 162073
4-Benzylmorpholine
CID 249546
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
4-Benzylmorpholine hydrochloride
CID 2849468
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
2-(Benzylmethylamino)ethyl acetoacetate
CID 11776829
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl benzyliminodiacetate
CID 5235503

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpiperidin-2-yl]methyl acetate?
The IUPAC name of [(2S)-1-benzylpiperidin-2-yl]methyl acetate (CID 134966580) is [(2S)-1-benzylpiperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S)-1-benzylpiperidin-2-yl]methyl acetate?
The canonical SMILES for [(2S)-1-benzylpiperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of [(2S)-1-benzylpiperidin-2-yl]methyl acetate?
The InChIKey is VFCLXZULNUILER-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-13(17)18-12-15-9-5-6-10-16(15)11-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-benzylpiperidin-2-yl]methyl acetate?
[(2S)-1-benzylpiperidin-2-yl]methyl acetate has a molecular weight of 247.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzylpiperidin-2-yl]methyl acetate is sourced from PubChem (CID 134966580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).