(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one

C12H21NO2 — CID 146572480

IUPAC(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C12H21NO2/c1-9(2)10-7-12(14)13(8-10)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyQWTAHKGUVDXWHH-SNVBAGLBSA-N
MW211.30 g/mol
LogP1.67
Rot. Bonds2

About (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one

(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 146572480) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID146572480
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@@H]1CC(=O)N(C2CCOCC2)C1
InChIInChI=1S/C12H21NO2/c1-9(2)10-7-12(14)13(8-10)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3/t10-/m1/s1
InChIKeyQWTAHKGUVDXWHH-SNVBAGLBSA-N
XLogP1.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one (CID 146572480) is (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one is CC(C)[C@@H]1CC(=O)N(C2CCOCC2)C1.
What is the InChIKey of (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is QWTAHKGUVDXWHH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)10-7-12(14)13(8-10)11-3-5-15-6-4-11/h9-11H,3-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one?
(4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 211.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(oxan-4-yl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 146572480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).