tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate

C10H16F3NO3 — CID 75406341

IUPACtert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(15)14-5-4-7(6-14)16-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyWVMFTUHMEJKBAC-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate (PubChem CID 75406341) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate
PubChem CID75406341
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nametert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(F)(F)F)C1
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)17-8(15)14-5-4-7(6-14)16-10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyWVMFTUHMEJKBAC-UHFFFAOYSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.53
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-(aminooxy)pyrrolidine-1-carboxylate
CID 19691331
Tert-butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 50986427
Tert-butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 53249784
(R)-tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)pyrrolidine-1-carboxylate
CID 56973564
(S)-tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)pyrrolidine-1-carboxylate
CID 56973565
tert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)pyrrolidine-1-carboxylate
CID 56973566
(3S,4S)-tert-Butyl 3-fluoro-4-hydroxypyrrolidine-1-carboxylate
CID 57415883
Propan-2-yl 3,3-difluoropyrrolidine-1-carboxylate
CID 57562708
methyl (3R,4R)-3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995644
Methyl 3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate (CID 75406341) is tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate?
The InChIKey is WVMFTUHMEJKBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)17-8(15)14-5-4-7(6-14)16-10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate has a molecular weight of 255.24 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 75406341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).