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

C17H21F2NO4 — CID 118865475

IUPAC1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1N(C(=O)OCc2ccccc2)CCC1(F)F
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-14(21)13-17(18,19)9-10-20(13)15(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeySSSJPCSQIWTWSU-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.37
Rot. Bonds3

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

1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate (PubChem CID 118865475) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
PubChem CID118865475
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1N(C(=O)OCc2ccccc2)CCC1(F)F
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-14(21)13-17(18,19)9-10-20(13)15(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeySSSJPCSQIWTWSU-UHFFFAOYSA-N
XLogP3.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate (CID 118865475) is 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1N(C(=O)OCc2ccccc2)CCC1(F)F.
What is the InChIKey of 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
The InChIKey is SSSJPCSQIWTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-14(21)13-17(18,19)9-10-20(13)15(22)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-tert-butyl 3,3-difluoropyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118865475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).