5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

C14H23NO6 — CID 11301068

IUPAC5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-7-8-10(9(15)11(16)18-6)20-14(4,5)19-8/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyUSSBTCYUXUCDCC-GUBZILKMSA-N
MW301.34 g/mol
LogP1.30
Rot. Bonds1

About 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate

5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (PubChem CID 11301068) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
PubChem CID11301068
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-7-8-10(9(15)11(16)18-6)20-14(4,5)19-8/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1
InChIKeyUSSBTCYUXUCDCC-GUBZILKMSA-N
XLogP1.30
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate (CID 11301068) is 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
The InChIKey is USSBTCYUXUCDCC-GUBZILKMSA-N. The full InChI is InChI=1S/C14H23NO6/c1-13(2,3)21-12(17)15-7-8-10(9(15)11(16)18-6)20-14(4,5)19-8/h8-10H,7H2,1-6H3/t8-,9-,10-/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 11301068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).