(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one

C13H17NO2 — CID 11830950

IUPAC(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
SMILESO=C1N[C@H](CO)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-9-12-7-6-11(13(16)14-12)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11-,12-/m0/s1
InChIKeyOTCIVNMHRBORLA-RYUDHWBXSA-N
MW219.28 g/mol
LogP1.12
Rot. Bonds3

About (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one

(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one (PubChem CID 11830950) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one.

Molecular Properties

Compound Name(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
PubChem CID11830950
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one
SMILESO=C1N[C@H](CO)CC[C@H]1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c15-9-12-7-6-11(13(16)14-12)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11-,12-/m0/s1
InChIKeyOTCIVNMHRBORLA-RYUDHWBXSA-N
XLogP1.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one?
The IUPAC name of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one (CID 11830950) is (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one.
What is the SMILES notation for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one?
The canonical SMILES for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one is O=C1N[C@H](CO)CC[C@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one?
The InChIKey is OTCIVNMHRBORLA-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO2/c15-9-12-7-6-11(13(16)14-12)8-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,14,16)/t11-,12-/m0/s1.
What are the key properties of (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one?
(3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-benzyl-6-(hydroxymethyl)piperidin-2-one is sourced from PubChem (CID 11830950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).