1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one

C15H21NO4S — CID 3743117

IUPAC1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one
SMILESCc1ccccc1CS(=O)(=O)CC(O)CN1CCCC1=O
InChIInChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)10-21(19,20)11-14(17)9-16-8-4-7-15(16)18/h2-3,5-6,14,17H,4,7-11H2,1H3
InChIKeyVPZWYLSLAONQIO-UHFFFAOYSA-N
MW311.40 g/mol
LogP0.89
Rot. Bonds6

About 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one

1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one (PubChem CID 3743117) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one
PubChem CID3743117
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one
SMILESCc1ccccc1CS(=O)(=O)CC(O)CN1CCCC1=O
InChIInChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)10-21(19,20)11-14(17)9-16-8-4-7-15(16)18/h2-3,5-6,14,17H,4,7-11H2,1H3
InChIKeyVPZWYLSLAONQIO-UHFFFAOYSA-N
XLogP0.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one (CID 3743117) is 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one is Cc1ccccc1CS(=O)(=O)CC(O)CN1CCCC1=O.
What is the InChIKey of 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one?
The InChIKey is VPZWYLSLAONQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-2-3-6-13(12)10-21(19,20)11-14(17)9-16-8-4-7-15(16)18/h2-3,5-6,14,17H,4,7-11H2,1H3.
What are the key properties of 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one?
1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one has a molecular weight of 311.40 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[(2-methylphenyl)methylsulfonyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 3743117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).