(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate

C13H17NO4S — CID 71623233

IUPAC(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-10-12-7-13(15)14(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyVKIUUCTXKDJAHR-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.01
Rot. Bonds5

About (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate

(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate (PubChem CID 71623233) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
PubChem CID71623233
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-10-12-7-13(15)14(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyVKIUUCTXKDJAHR-UHFFFAOYSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]propane-1-sulfonamide
CID 16919832
2-(1-benzyl-5-oxopyrrolidin-3-yl)-N-methylacetamide
CID 139763375
1-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]pyridin-2-one
CID 135017500
2-[[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]methyl]-1,1,3,3-tetramethylguanidine
CID 99850668
(1-benzyl-5-oxopyrrolidin-3-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 71987707
4-(bromomethyl)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-2-one
CID 168505088
[(2S,3R)-1-benzyl-3-phenylazetidin-2-yl]methyl methanesulfonate
CID 101250953
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 16919346
(1-benzyl-5-oxopyrrolidin-3-yl)methyl imidazo[1,2-a]pyridine-3-carboxylate
CID 71845380
N-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-4-(dimethylsulfamoyl)benzamide
CID 16919361

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate (CID 71623233) is (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate is CS(=O)(=O)OCC1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate?
The InChIKey is VKIUUCTXKDJAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(16,17)18-10-12-7-13(15)14(9-12)8-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate?
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 71623233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).