(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate

C13H16N2O5S — CID 14570046

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2O5S/c1-14(2)21(18,19)20-15-12(16)9-11(13(15)17)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyKYYDNLFWRVRYKT-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.34
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate (PubChem CID 14570046) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate
PubChem CID14570046
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O
InChIInChI=1S/C13H16N2O5S/c1-14(2)21(18,19)20-15-12(16)9-11(13(15)17)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKeyKYYDNLFWRVRYKT-UHFFFAOYSA-N
XLogP0.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate (CID 14570046) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate is CN(C)S(=O)(=O)ON1C(=O)CC(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate?
The InChIKey is KYYDNLFWRVRYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-14(2)21(18,19)20-15-12(16)9-11(13(15)17)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate has a molecular weight of 312.35 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) N,N-dimethylsulfamate is sourced from PubChem (CID 14570046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).