[(3S)-1-benzylpiperidin-3-yl] butanoate

C16H23NO2 — CID 132566601

IUPAC[(3S)-1-benzylpiperidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-7-16(18)19-15-10-6-11-17(13-15)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3/t15-/m0/s1
InChIKeyLMVDAXHGXIFOSP-HNNXBMFYSA-N
MW261.37 g/mol
LogP2.99
Rot. Bonds5

About [(3S)-1-benzylpiperidin-3-yl] butanoate

[(3S)-1-benzylpiperidin-3-yl] butanoate (PubChem CID 132566601) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(3S)-1-benzylpiperidin-3-yl] butanoate.

Molecular Properties

Compound Name[(3S)-1-benzylpiperidin-3-yl] butanoate
PubChem CID132566601
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[(3S)-1-benzylpiperidin-3-yl] butanoate
SMILESCCCC(=O)O[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C16H23NO2/c1-2-7-16(18)19-15-10-6-11-17(13-15)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3/t15-/m0/s1
InChIKeyLMVDAXHGXIFOSP-HNNXBMFYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzylpiperidin-3-yl] butanoate?
The IUPAC name of [(3S)-1-benzylpiperidin-3-yl] butanoate (CID 132566601) is [(3S)-1-benzylpiperidin-3-yl] butanoate.
What is the SMILES notation for [(3S)-1-benzylpiperidin-3-yl] butanoate?
The canonical SMILES for [(3S)-1-benzylpiperidin-3-yl] butanoate is CCCC(=O)O[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of [(3S)-1-benzylpiperidin-3-yl] butanoate?
The InChIKey is LMVDAXHGXIFOSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-7-16(18)19-15-10-6-11-17(13-15)12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-1-benzylpiperidin-3-yl] butanoate?
[(3S)-1-benzylpiperidin-3-yl] butanoate has a molecular weight of 261.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzylpiperidin-3-yl] butanoate is sourced from PubChem (CID 132566601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).