tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate

C11H19F2NO3 — CID 78152952

IUPACtert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-7-11(12,13)5-8(14)6-16-4/h8H,5-7H2,1-4H3
InChIKeyRYHSAGKIKQTPGU-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 78152952) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID78152952
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOCC1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-7-11(12,13)5-8(14)6-16-4/h8H,5-7H2,1-4H3
InChIKeyRYHSAGKIKQTPGU-UHFFFAOYSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(tert-Butoxycarbonyl)-D-prolinol
CID 688279
(S)-(-)-N-Boc-prolinol
CID 643448
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 550865
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
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
1-tert-Butyl 2-ethyl 3,3-difluoropyrrolidine-1,2-dicarboxylate
CID 118865518
1,1-Dimethylethyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)-1-pyrrolidinecarboxylate
CID 11129340
(S)-1-tert-Butyl 2-ethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 78152952) is tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate is COCC1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RYHSAGKIKQTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(15)14-7-11(12,13)5-8(14)6-16-4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 78152952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).