tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate

C11H16F3NO2 — CID 101350603

IUPACtert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1/C=C/C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-7-5-8(15)4-6-11(12,13)14/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyQWONASUMGBDWMP-GQCTYLIASA-N
MW251.25 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate

tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate (PubChem CID 101350603) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate
PubChem CID101350603
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Nametert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1/C=C/C(F)(F)F
InChIInChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-7-5-8(15)4-6-11(12,13)14/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyQWONASUMGBDWMP-GQCTYLIASA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-ethenylazetidine-1-carboxylate
CID 155007190
Tert-butyl 2-methyl-3-(trifluoromethyl)-7-azabicyclo[2.2.1]hepta-2,5-diene-7-carboxylate
CID 20669026
tert-butyl 4-(Trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 53880226
tert-butyl N-(2,5-difluorocyclohex-3-en-1-yl)-N-methylcarbamate
CID 66890851
Tert-butyl 3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole-1-carboxylate
CID 117205486
tert-butyl 5-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205590
tert-Butyl 3,3-difluoro-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 131211694
Tert-butyl 4-(1,1-difluoroethyl)-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 144436101
Tert-butyl 3,3-difluoro-4-methyl-2,6-dihydropyridine-1-carboxylate
CID 164970090
tert-butyl 2-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175954270
tert-butyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 101265636
tert-butyl 2-(fluoromethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 105453504

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate (CID 101350603) is tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1/C=C/C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate?
The InChIKey is QWONASUMGBDWMP-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-7-5-8(15)4-6-11(12,13)14/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate?
tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate has a molecular weight of 251.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3,3,3-trifluoroprop-1-enyl]azetidine-1-carboxylate is sourced from PubChem (CID 101350603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).