1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C16H23NO3S — CID 71990759

IUPAC1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cccc(C2CCCN2C(=O)CCS(C)(=O)=O)c1C
InChIInChI=1S/C16H23NO3S/c1-12-6-4-7-14(13(12)2)15-8-5-10-17(15)16(18)9-11-21(3,19)20/h4,6-7,15H,5,8-11H2,1-3H3
InChIKeyOLAXGBVIUFFTRS-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.40
Rot. Bonds4

About 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 71990759) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID71990759
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCc1cccc(C2CCCN2C(=O)CCS(C)(=O)=O)c1C
InChIInChI=1S/C16H23NO3S/c1-12-6-4-7-14(13(12)2)15-8-5-10-17(15)16(18)9-11-21(3,19)20/h4,6-7,15H,5,8-11H2,1-3H3
InChIKeyOLAXGBVIUFFTRS-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 71990759) is 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is Cc1cccc(C2CCCN2C(=O)CCS(C)(=O)=O)c1C.
What is the InChIKey of 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is OLAXGBVIUFFTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-6-4-7-14(13(12)2)15-8-5-10-17(15)16(18)9-11-21(3,19)20/h4,6-7,15H,5,8-11H2,1-3H3.
What are the key properties of 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 71990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).