1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate

C17H26F4N2O6 — CID 158689943

IUPAC1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC(F)(F)CN1.COC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4.C6H9F2NO2/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4;1-11-5(10)4-2-6(7,8)3-9-4/h7H,5-6H2,1-4H3;4,9H,2-3H2,1H3/t7-;4-/m11/s1
InChIKeyIGFGZSNZNSFWFF-FGVGDJRVSA-N
MW430.40 g/mol
LogP1.96
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 158689943) has the molecular formula C17H26F4N2O6 and a molecular weight of 430.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID158689943
Molecular FormulaC17H26F4N2O6
Molecular Weight430.40 g/mol
Exact Mass430.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC(F)(F)CN1.COC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4.C6H9F2NO2/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4;1-11-5(10)4-2-6(7,8)3-9-4/h7H,5-6H2,1-4H3;4,9H,2-3H2,1H3/t7-;4-/m11/s1
InChIKeyIGFGZSNZNSFWFF-FGVGDJRVSA-N
XLogP1.96
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 159728416
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
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CID 14821736
tert-butyl 2-tert-butyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58395160
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
CID 172878152
tert-butyl 2-(aminomethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 122411574
1-O-tert-butyl 2-O-methyl (2S,4R)-4-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169194304
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate (CID 158689943) is 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@H]1CC(F)(F)CN1.COC(=O)[C@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is IGFGZSNZNSFWFF-FGVGDJRVSA-N. The full InChI is InChI=1S/C11H17F2NO4.C6H9F2NO2/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4;1-11-5(10)4-2-6(7,8)3-9-4/h7H,5-6H2,1-4H3;4,9H,2-3H2,1H3/t7-;4-/m11/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate?
1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 430.40 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2R)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 158689943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).