tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate

C14H21F2NO6 — CID 121378551

IUPACtert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)OC(C)(C)C)C(=O)C1(F)F
InChIInChI=1S/C14H21F2NO6/c1-12(2,3)22-10(19)17-7-8(14(15,16)9(17)18)21-11(20)23-13(4,5)6/h8H,7H2,1-6H3
InChIKeyYLDATIQVUWIYJK-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate (PubChem CID 121378551) has the molecular formula C14H21F2NO6 and a molecular weight of 337.32 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate
PubChem CID121378551
Molecular FormulaC14H21F2NO6
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)OC(C)(C)C)C(=O)C1(F)F
InChIInChI=1S/C14H21F2NO6/c1-12(2,3)22-10(19)17-7-8(14(15,16)9(17)18)21-11(20)23-13(4,5)6/h8H,7H2,1-6H3
InChIKeyYLDATIQVUWIYJK-UHFFFAOYSA-N
XLogP2.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,3-Difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid
CID 130297610
(1-Butyl-5-oxopyrrolidin-3-yl) methyl carbonate
CID 66801750
(1-Methyl-5-oxopyrrolidin-3-yl) 2-methylpropyl carbonate
CID 66801892
Methyl [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] carbonate
CID 66803667
Tert-butyl 4-acetyloxy-2-oxopyrrolidine-1-carboxylate
CID 68764443
Tert-butyl 4-methoxy-2-oxopyrrolidine-1-carboxylate
CID 68766681
Tert-butyl 8-oxo-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
CID 68767762
2-Methylpropyl [1-(2-methylpropyl)-5-oxopyrrolidin-3-yl] carbonate
CID 68811557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate (CID 121378551) is tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)OC1CN(C(=O)OC(C)(C)C)C(=O)C1(F)F.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is YLDATIQVUWIYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO6/c1-12(2,3)22-10(19)17-7-8(14(15,16)9(17)18)21-11(20)23-13(4,5)6/h8H,7H2,1-6H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 121378551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).