1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C13H20N2O5S — CID 90594106

IUPAC1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CN2C(=O)CCC2=O)C1
InChIInChI=1S/C13H20N2O5S/c1-9(2)8-21(19,20)10-5-14(6-10)13(18)7-15-11(16)3-4-12(15)17/h9-10H,3-8H2,1-2H3
InChIKeyNALULDNOLQZDKS-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.58
Rot. Bonds5

About 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 90594106) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID90594106
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CN2C(=O)CCC2=O)C1
InChIInChI=1S/C13H20N2O5S/c1-9(2)8-21(19,20)10-5-14(6-10)13(18)7-15-11(16)3-4-12(15)17/h9-10H,3-8H2,1-2H3
InChIKeyNALULDNOLQZDKS-UHFFFAOYSA-N
XLogP-0.58
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.58
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 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 90594106) is 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is CC(C)CS(=O)(=O)C1CN(C(=O)CN2C(=O)CCC2=O)C1.
What is the InChIKey of 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is NALULDNOLQZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9(2)8-21(19,20)10-5-14(6-10)13(18)7-15-11(16)3-4-12(15)17/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 316.38 g/mol, XLogP of -0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(2-methylpropylsulfonyl)azetidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).