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

C14H19NO — CID 96610405

IUPAC1-[(3S)-1-benzylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
InChIKeyPSOOKVRLQJHUPX-AWEZNQCLSA-N
MW217.31 g/mol
LogP2.49
Rot. Bonds3

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

1-[(3S)-1-benzylpiperidin-3-yl]ethanone (PubChem CID 96610405) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-[(3S)-1-benzylpiperidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-1-benzylpiperidin-3-yl]ethanone
PubChem CID96610405
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-[(3S)-1-benzylpiperidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
InChIKeyPSOOKVRLQJHUPX-AWEZNQCLSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-benzylpiperidin-3-yl]ethanone?
The IUPAC name of 1-[(3S)-1-benzylpiperidin-3-yl]ethanone (CID 96610405) is 1-[(3S)-1-benzylpiperidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S)-1-benzylpiperidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S)-1-benzylpiperidin-3-yl]ethanone is CC(=O)[C@H]1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-1-benzylpiperidin-3-yl]ethanone?
The InChIKey is PSOOKVRLQJHUPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-benzylpiperidin-3-yl]ethanone?
1-[(3S)-1-benzylpiperidin-3-yl]ethanone has a molecular weight of 217.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-benzylpiperidin-3-yl]ethanone is sourced from PubChem (CID 96610405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).