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

C15H25NO5 — CID 90084850

IUPAC5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-8-10-9(7-15(4,5)20-10)11(16)12(17)19-6/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyWDRALZTZVCGBQW-DCAQKATOSA-N
MW299.37 g/mol
LogP1.96
Rot. Bonds1

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

5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate (PubChem CID 90084850) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
PubChem CID90084850
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-8-10-9(7-15(4,5)20-10)11(16)12(17)19-6/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1
InChIKeyWDRALZTZVCGBQW-DCAQKATOSA-N
XLogP1.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-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,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate (CID 90084850) is 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate is COC(=O)[C@@H]1[C@H]2CC(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,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate?
The InChIKey is WDRALZTZVCGBQW-DCAQKATOSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-8-10-9(7-15(4,5)20-10)11(16)12(17)19-6/h9-11H,7-8H2,1-6H3/t9-,10-,11-/m0/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 90084850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).