1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate

C12H17F2NO5 — CID 101333676

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)F)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO5/c1-12(2,3)20-11(18)15-7(10(17)19-4)5-6(8(13)14)9(15)16/h6-8H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyOGOHGYBXHAMQBQ-RQJHMYQMSA-N
MW293.27 g/mol
LogP1.58
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 101333676) has the molecular formula C12H17F2NO5 and a molecular weight of 293.27 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID101333676
Molecular FormulaC12H17F2NO5
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(F)F)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17F2NO5/c1-12(2,3)20-11(18)15-7(10(17)19-4)5-6(8(13)14)9(15)16/h6-8H,5H2,1-4H3/t6-,7+/m1/s1
InChIKeyOGOHGYBXHAMQBQ-RQJHMYQMSA-N
XLogP1.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate (CID 101333676) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(F)F)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is OGOHGYBXHAMQBQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H17F2NO5/c1-12(2,3)20-11(18)15-7(10(17)19-4)5-6(8(13)14)9(15)16/h6-8H,5H2,1-4H3/t6-,7+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 293.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-(difluoromethyl)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101333676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).