1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one

C13H17NO3S — CID 102568331

IUPAC1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)CC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)10-12-7-8-13(15)14(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyMQRWIQQPAUWCSF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.22
Rot. Bonds4

About 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one

1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one (PubChem CID 102568331) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
PubChem CID102568331
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)CC1CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)10-12-7-8-13(15)14(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyMQRWIQQPAUWCSF-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-5-(ethylsulfonylmethyl)pyrrolidin-2-one
CID 102568332
(5S)-1-benzyl-5-(hydroxymethyl)pyrrolidin-2-one
CID 10442943
1-benzyl-5-[(dimethylamino)methyl]pyrrolidin-2-one
CID 14129470
5-(2-aminoethyl)-1-benzylpyrrolidin-2-one
CID 53415041
1-benzyl-5-(2-hydroxyethyl)pyrrolidin-2-one
CID 115031392
CID 169193090
CID 169193090
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-benzyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318444
1-benzyl-5-(3-trimethylsilylprop-2-ynyl)pyrrolidin-2-one
CID 15486534
(5S)-1-benzyl-5-tert-butylpyrrolidin-2-one
CID 141337970
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one (CID 102568331) is 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one is CS(=O)(=O)CC1CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one?
The InChIKey is MQRWIQQPAUWCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(16,17)10-12-7-8-13(15)14(12)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one?
1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one has a molecular weight of 267.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(methylsulfonylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 102568331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).