1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one

C15H21NO2 — CID 71922612

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C15H21NO2/c1-11-5-3-4-6-14(11)12(2)9-15(18)16-8-7-13(17)10-16/h3-6,12-13,17H,7-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyHGVCGPPOINAEML-ABLWVSNPSA-N
MW247.34 g/mol
LogP2.08
Rot. Bonds3

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one (PubChem CID 71922612) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
PubChem CID71922612
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CC[C@H](O)C1
InChIInChI=1S/C15H21NO2/c1-11-5-3-4-6-14(11)12(2)9-15(18)16-8-7-13(17)10-16/h3-6,12-13,17H,7-10H2,1-2H3/t12?,13-/m0/s1
InChIKeyHGVCGPPOINAEML-ABLWVSNPSA-N
XLogP2.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)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 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one (CID 71922612) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one is Cc1ccccc1C(C)CC(=O)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The InChIKey is HGVCGPPOINAEML-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-3-4-6-14(11)12(2)9-15(18)16-8-7-13(17)10-16/h3-6,12-13,17H,7-10H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 71922612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).