1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate

C12H19F2NO4 — CID 118865518

IUPAC1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-5-18-9(16)8-12(13,14)6-7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXEEJSRBRMNJLLX-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.19
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 118865518) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID118865518
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1N(C(=O)OC(C)(C)C)CCC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-5-18-9(16)8-12(13,14)6-7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyXEEJSRBRMNJLLX-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.19
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-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate (CID 118865518) is 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate is CCOC(=O)C1N(C(=O)OC(C)(C)C)CCC1(F)F.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is XEEJSRBRMNJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-5-18-9(16)8-12(13,14)6-7-15(8)10(17)19-11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 279.28 g/mol, XLogP of 2.19, 2 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-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118865518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).