tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate

C13H19F6NO3 — CID 87962508

IUPACtert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(F)(F)OC(C)(F)C(F)(F)F
InChIInChI=1S/C13H19F6NO3/c1-10(2,3)22-9(21)20-7-5-6-8(20)12(15,16)23-11(4,14)13(17,18)19/h8H,5-7H2,1-4H3
InChIKeyAGVCWWHQOKXONW-UHFFFAOYSA-N
MW351.29 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 87962508) has the molecular formula C13H19F6NO3 and a molecular weight of 351.29 g/mol. Its IUPAC name is tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate
PubChem CID87962508
Molecular FormulaC13H19F6NO3
Molecular Weight351.29 g/mol
Exact Mass351.13
IUPAC Nametert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(F)(F)OC(C)(F)C(F)(F)F
InChIInChI=1S/C13H19F6NO3/c1-10(2,3)22-9(21)20-7-5-6-8(20)12(15,16)23-11(4,14)13(17,18)19/h8H,5-7H2,1-4H3
InChIKeyAGVCWWHQOKXONW-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
5-[1,1-Difluoro-3-[(2-methylpropan-2-yl)oxy]propyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432697
tert-butyl (4S)-4-(3,3-difluorobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11594503
tert-butyl (2S)-2-[ethoxy(methoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 20648572
Tert-butyl 3-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001211
Tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
tert-butyl (2S)-2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]pyrrolidine-1-carboxylate
CID 58044402
tert-butyl (4S)-2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,3-oxazolidine-3-carboxylate
CID 58737585
tert-butyl (2S)-2-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 66592318
Tert-butyl 2-(ethoxymethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70226045

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate (CID 87962508) is tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(F)(F)OC(C)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AGVCWWHQOKXONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO3/c1-10(2,3)22-9(21)20-7-5-6-8(20)12(15,16)23-11(4,14)13(17,18)19/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 351.29 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[difluoro(1,1,1,2-tetrafluoropropan-2-yloxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87962508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).