tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C14H23NO8S — CID 90115610

IUPACtert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2OC(C)(C)OC2C1COS(C)(=O)=O
InChIInChI=1S/C14H23NO8S/c1-13(2,3)23-12(17)15-8(7-20-24(6,18)19)9-10(11(15)16)22-14(4,5)21-9/h8-10H,7H2,1-6H3
InChIKeyBJQGWRKAUQACCM-UHFFFAOYSA-N
MW365.40 g/mol
LogP0.63
Rot. Bonds3

About tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 90115610) has the molecular formula C14H23NO8S and a molecular weight of 365.40 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID90115610
Molecular FormulaC14H23NO8S
Molecular Weight365.40 g/mol
Exact Mass365.11
IUPAC Nametert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2OC(C)(C)OC2C1COS(C)(=O)=O
InChIInChI=1S/C14H23NO8S/c1-13(2,3)23-12(17)15-8(7-20-24(6,18)19)9-10(11(15)16)22-14(4,5)21-9/h8-10H,7H2,1-6H3
InChIKeyBJQGWRKAUQACCM-UHFFFAOYSA-N
XLogP0.63
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 90115610) is tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2OC(C)(C)OC2C1COS(C)(=O)=O.
What is the InChIKey of tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is BJQGWRKAUQACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO8S/c1-13(2,3)23-12(17)15-8(7-20-24(6,18)19)9-10(11(15)16)22-14(4,5)21-9/h8-10H,7H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 365.40 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-6-(methylsulfonyloxymethyl)-4-oxo-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90115610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).