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

C12H17F2NO4 — CID 134895054

IUPAC1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(=C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h8H,5-6H2,1-4H3
InChIKeyIHXJNTPXPHGTTI-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.32
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (PubChem CID 134895054) has the molecular formula C12H17F2NO4 and a molecular weight of 277.27 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
PubChem CID134895054
Molecular FormulaC12H17F2NO4
Molecular Weight277.27 g/mol
Exact Mass277.11
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(=C(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h8H,5-6H2,1-4H3
InChIKeyIHXJNTPXPHGTTI-UHFFFAOYSA-N
XLogP2.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
1-tert-butyl 2-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
CID 15735985
(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
CID 21727417
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
(2S,4S)-1-Tert-butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 10977773
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
1-tert-Butyl 2-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
CID 118865518
1-(tert-butyl) 2-methyl (S)-4-(difluoromethylene)pyrrolidine-1,2-dicarboxylate
CID 135016695
(S)-1-tert-Butyl 2-ethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
1-tert-butyl 2-methyl (2S,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 134936681
1-(tert-Butyl) 2-methyl (2R,4S)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 134986386

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate (CID 134895054) is 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(=C(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
The InChIKey is IHXJNTPXPHGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO4/c1-12(2,3)19-11(17)15-6-7(9(13)14)5-8(15)10(16)18-4/h8H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate has a molecular weight of 277.27 g/mol, XLogP of 2.32, 1 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-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 134895054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).