1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one

C13H19NO2 — CID 146635158

IUPAC1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one
SMILESCC(C)c1cccn([C@H]2CCCOC2)c1=O
InChIInChI=1S/C13H19NO2/c1-10(2)12-6-3-7-14(13(12)15)11-5-4-8-16-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyUTCRGQHYJWEYJV-NSHDSACASA-N
MW221.30 g/mol
LogP2.32
Rot. Bonds2

About 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one

1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one (PubChem CID 146635158) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one
PubChem CID146635158
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one
SMILESCC(C)c1cccn([C@H]2CCCOC2)c1=O
InChIInChI=1S/C13H19NO2/c1-10(2)12-6-3-7-14(13(12)15)11-5-4-8-16-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyUTCRGQHYJWEYJV-NSHDSACASA-N
XLogP2.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one?
The IUPAC name of 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one (CID 146635158) is 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one.
What is the SMILES notation for 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one?
The canonical SMILES for 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one is CC(C)c1cccn([C@H]2CCCOC2)c1=O.
What is the InChIKey of 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one?
The InChIKey is UTCRGQHYJWEYJV-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)12-6-3-7-14(13(12)15)11-5-4-8-16-9-11/h3,6-7,10-11H,4-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one?
1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-oxan-3-yl]-3-propan-2-ylpyridin-2-one is sourced from PubChem (CID 146635158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).