tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate

C14H24F3NO4 — CID 106938793

IUPACtert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCOCC(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24F3NO4/c1-5-13(21-10-20-9-14(15,16)17)6-7-18(8-13)11(19)22-12(2,3)4/h5-10H2,1-4H3
InChIKeyWWSYBGWYKPMBNS-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.33
Rot. Bonds5

About tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate

tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate (PubChem CID 106938793) has the molecular formula C14H24F3NO4 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
PubChem CID106938793
Molecular FormulaC14H24F3NO4
Molecular Weight327.34 g/mol
Exact Mass327.17
IUPAC Nametert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate
SMILESCCC1(OCOCC(F)(F)F)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24F3NO4/c1-5-13(21-10-20-9-14(15,16)17)6-7-18(8-13)11(19)22-12(2,3)4/h5-10H2,1-4H3
InChIKeyWWSYBGWYKPMBNS-UHFFFAOYSA-N
XLogP3.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-ethyl-3-(2-methylprop-2-enoxy)pyrrolidine-1-carboxylate
CID 83206245
tert-butyl 3-(2,2-diethoxyethoxy)-3-ethylpyrrolidine-1-carboxylate
CID 103916089
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-(3-chloro-2-methylprop-2-enoxy)-3-ethylpyrrolidine-1-carboxylate
CID 106439139
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931
tert-butyl 3-ethyl-3-[(1-ethylimidazol-2-yl)methoxy]pyrrolidine-1-carboxylate
CID 106938800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate (CID 106938793) is tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate is CCC1(OCOCC(F)(F)F)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate?
The InChIKey is WWSYBGWYKPMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO4/c1-5-13(21-10-20-9-14(15,16)17)6-7-18(8-13)11(19)22-12(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-(2,2,2-trifluoroethoxymethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 106938793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).