tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

C11H18F3NO3 — CID 86710530

IUPACtert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyDFZYBPLVVUGFBW-MRVPVSSYSA-N
MW269.26 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 86710530) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID86710530
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](OCC(F)(F)F)C1
InChIInChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m1/s1
InChIKeyDFZYBPLVVUGFBW-MRVPVSSYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57416936
Tert-butyl 3-acetoxypyrrolidine-1-carboxylate
CID 13466616
Tert-butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 53249784
(3S,4S)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57415883
methyl (3R,4R)-3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995644
Methyl 3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995698
(3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylic acid
CID 66803153
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 66803241
5-(2,2-Difluoroethyl)-3-methyl-1,3-oxazolidin-2-one
CID 67255810
5-(2,2-Difluoroethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 67256965
5-(Difluoromethyl)-3-ethyl-1,3-oxazolidin-2-one
CID 67257643
tert-butyl (4S)-4-(1-butoxy-2,2,2-trifluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67523144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate (CID 86710530) is tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](OCC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is DFZYBPLVVUGFBW-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-10(2,3)18-9(16)15-5-4-8(6-15)17-7-11(12,13)14/h8H,4-7H2,1-3H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86710530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).