3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one

C17H31NO2 — CID 90244739

IUPAC3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCC[C@H]1C(C)C)C1CCCOC1
InChIInChI=1S/C17H31NO2/c1-12(2)15-8-5-9-18(15)17(19)16(13(3)4)14-7-6-10-20-11-14/h12-16H,5-11H2,1-4H3/t14?,15-,16?/m0/s1
InChIKeyRECLNBXTKBXEIC-PCKAHOCUSA-N
MW281.44 g/mol
LogP3.33
Rot. Bonds4

About 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one

3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 90244739) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID90244739
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)C(C(=O)N1CCC[C@H]1C(C)C)C1CCCOC1
InChIInChI=1S/C17H31NO2/c1-12(2)15-8-5-9-18(15)17(19)16(13(3)4)14-7-6-10-20-11-14/h12-16H,5-11H2,1-4H3/t14?,15-,16?/m0/s1
InChIKeyRECLNBXTKBXEIC-PCKAHOCUSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one (CID 90244739) is 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one is CC(C)C(C(=O)N1CCC[C@H]1C(C)C)C1CCCOC1.
What is the InChIKey of 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is RECLNBXTKBXEIC-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H31NO2/c1-12(2)15-8-5-9-18(15)17(19)16(13(3)4)14-7-6-10-20-11-14/h12-16H,5-11H2,1-4H3/t14?,15-,16?/m0/s1.
What are the key properties of 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one?
3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(oxan-3-yl)-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 90244739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).