1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate

C15H25F2NO4 — CID 69470507

IUPAC1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCC(C)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-9-10(6-7-15(4,16)17)8-11(18)12(19)21-5/h10-11H,6-9H2,1-5H3
InChIKeyOOKGIBBORUYFKX-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.22
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 69470507) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate
PubChem CID69470507
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(CCC(C)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-9-10(6-7-15(4,16)17)8-11(18)12(19)21-5/h10-11H,6-9H2,1-5H3
InChIKeyOOKGIBBORUYFKX-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate (CID 69470507) is 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(CCC(C)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is OOKGIBBORUYFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-9-10(6-7-15(4,16)17)8-11(18)12(19)21-5/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(3,3-difluorobutyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 69470507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).