(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one

C13H25NO2 — CID 59099732

IUPAC(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCOCCC(C)C[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)14-9-12(8-13(14)15)7-11(3)5-6-16-4/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyXUNHZOASKOSUGR-KIYNQFGBSA-N
MW227.35 g/mol
LogP2.31
Rot. Bonds6

About (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one

(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one (PubChem CID 59099732) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
PubChem CID59099732
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one
SMILESCOCCC(C)C[C@H]1CC(=O)N(C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-10(2)14-9-12(8-13(14)15)7-11(3)5-6-16-4/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyXUNHZOASKOSUGR-KIYNQFGBSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one (CID 59099732) is (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one is COCCC(C)C[C@H]1CC(=O)N(C(C)C)C1.
What is the InChIKey of (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is XUNHZOASKOSUGR-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)14-9-12(8-13(14)15)7-11(3)5-6-16-4/h10-12H,5-9H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one?
(4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 227.35 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxy-2-methylbutyl)-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 59099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).