tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C13H18F3NO4 — CID 166516988

IUPACtert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC=C=O)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-6-5-12(9-17,13(14,15)16)20-8-4-7-18/h4H,5-6,8-9H2,1-3H3
InChIKeyOYTQUTPWVMEYQC-UHFFFAOYSA-N
MW309.28 g/mol
LogP2.33
Rot. Bonds3

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

tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 166516988) has the molecular formula C13H18F3NO4 and a molecular weight of 309.28 g/mol. Its IUPAC name is tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID166516988
Molecular FormulaC13H18F3NO4
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC=C=O)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-6-5-12(9-17,13(14,15)16)20-8-4-7-18/h4H,5-6,8-9H2,1-3H3
InChIKeyOYTQUTPWVMEYQC-UHFFFAOYSA-N
XLogP2.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-hydroxyethoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 166517158
tert-butyl 3-(2-methylpropoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 102551480
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
acetylene;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;methyl formate
CID 143752106
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 2-(2-aminopropyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 84708274
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 166516988) is tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC=C=O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is OYTQUTPWVMEYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO4/c1-11(2,3)21-10(19)17-6-5-12(9-17,13(14,15)16)20-8-4-7-18/h4H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 309.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-oxoprop-2-enoxy)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166516988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).