1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate

C18H29NO7 — CID 102416796

IUPAC1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-7-22-14(20)11-8-9-18(19(11)15(21)26-16(2,3)4)13-12(10-23-18)24-17(5,6)25-13/h11-13H,7-10H2,1-6H3/t11-,12+,13+,18+/m1/s1
InChIKeyCBQCOTHZMGFBIT-OXRQTFEDSA-N
MW371.43 g/mol
LogP2.20
Rot. Bonds2

About 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate

1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate (PubChem CID 102416796) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
PubChem CID102416796
Molecular FormulaC18H29NO7
Molecular Weight371.43 g/mol
Exact Mass371.19
IUPAC Name1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]32)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO7/c1-7-22-14(20)11-8-9-18(19(11)15(21)26-16(2,3)4)13-12(10-23-18)24-17(5,6)25-13/h11-13H,7-10H2,1-6H3/t11-,12+,13+,18+/m1/s1
InChIKeyCBQCOTHZMGFBIT-OXRQTFEDSA-N
XLogP2.20
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate (CID 102416796) is 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate is CCOC(=O)[C@H]1CC[C@@]2(OC[C@@H]3OC(C)(C)O[C@@H]32)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
The InChIKey is CBQCOTHZMGFBIT-OXRQTFEDSA-N. The full InChI is InChI=1S/C18H29NO7/c1-7-22-14(20)11-8-9-18(19(11)15(21)26-16(2,3)4)13-12(10-23-18)24-17(5,6)25-13/h11-13H,7-10H2,1-6H3/t11-,12+,13+,18+/m1/s1.
What are the key properties of 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate?
1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 2-O'-ethyl (2'R,3aS,4S,6aS)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-pyrrolidine]-1',2'-dicarboxylate is sourced from PubChem (CID 102416796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).