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

C13H19NOS — CID 26821258

IUPAC3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C13H19NOS/c1-10(2)9-13(15)14-7-3-5-11(14)12-6-4-8-16-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyYIIXFZNAFYAMPT-NSHDSACASA-N
MW237.37 g/mol
LogP3.46
Rot. Bonds3

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

3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one (PubChem CID 26821258) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
PubChem CID26821258
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C13H19NOS/c1-10(2)9-13(15)14-7-3-5-11(14)12-6-4-8-16-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3/t11-/m0/s1
InChIKeyYIIXFZNAFYAMPT-NSHDSACASA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one (CID 26821258) is 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC[C@H]1c1cccs1.
What is the InChIKey of 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
The InChIKey is YIIXFZNAFYAMPT-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(2)9-13(15)14-7-3-5-11(14)12-6-4-8-16-12/h4,6,8,10-11H,3,5,7,9H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one has a molecular weight of 237.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 26821258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).