tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C14H24F3NO3 — CID 102551480

IUPACtert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)COC1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24F3NO3/c1-10(2)8-20-13(14(15,16)17)6-7-18(9-13)11(19)21-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyQGONTRVMESJITG-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 102551480) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID102551480
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)COC1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24F3NO3/c1-10(2)8-20-13(14(15,16)17)6-7-18(9-13)11(19)21-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyQGONTRVMESJITG-UHFFFAOYSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166517158
tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166516988
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
CID 143752106
tert-butyl 4-(2,2-dimethoxyethoxy)-4-methylpiperidine-1-carboxylate
CID 83206348
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl 4-(iodomethyl)-4-[2-(2-methylpropoxy)ethoxy]piperidine-1-carboxylate
CID 106449116
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
CID 106938832

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 102551480) is tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)COC1(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is QGONTRVMESJITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-10(2)8-20-13(14(15,16)17)6-7-18(9-13)11(19)21-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102551480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).