(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one

C12H22N2O2 — CID 58177864

IUPAC(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)N[C@H]1CCN(CC(=O)C(C)C)C1=O
InChIInChI=1S/C12H22N2O2/c1-8(2)11(15)7-14-6-5-10(12(14)16)13-9(3)4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyHQKAABRHTGKDFX-JTQLQIEISA-N
MW226.32 g/mol
LogP0.81
Rot. Bonds5

About (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one

(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one (PubChem CID 58177864) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one
PubChem CID58177864
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one
SMILESCC(C)N[C@H]1CCN(CC(=O)C(C)C)C1=O
InChIInChI=1S/C12H22N2O2/c1-8(2)11(15)7-14-6-5-10(12(14)16)13-9(3)4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyHQKAABRHTGKDFX-JTQLQIEISA-N
XLogP0.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one (CID 58177864) is (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one is CC(C)N[C@H]1CCN(CC(=O)C(C)C)C1=O.
What is the InChIKey of (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
The InChIKey is HQKAABRHTGKDFX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8(2)11(15)7-14-6-5-10(12(14)16)13-9(3)4/h8-10,13H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one?
(3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methyl-2-oxobutyl)-3-(propan-2-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 58177864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).