tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate

C16H17F3N2O4 — CID 162514878

IUPACtert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O4/c1-15(2,3)24-14(23)21-8-12(9-21)20-25-13(22)10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3
InChIKeyBKXFOGSNYZSACX-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate

tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate (PubChem CID 162514878) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate
PubChem CID162514878
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H17F3N2O4/c1-15(2,3)24-14(23)21-8-12(9-21)20-25-13(22)10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3
InChIKeyBKXFOGSNYZSACX-UHFFFAOYSA-N
XLogP3.47
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-carbamoyliminoazetidine-1-carboxylate
CID 162513112
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
tert-butyl 3-[3-hydroxy-3-[4-(trifluoromethyl)phenyl]prop-1-ynyl]pyrrolidine-1-carboxylate
CID 171092842
tert-butyl 3-[2-(4-methoxycarbonylphenyl)-4-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)-2,5-dihydropyrrole-1-carboxylate
CID 130187389
tert-butyl 4-[2-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxyethoxy]piperidine-1-carboxylate
CID 74974822
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate (CID 162514878) is tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=NOC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate?
The InChIKey is BKXFOGSNYZSACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-15(2,3)24-14(23)21-8-12(9-21)20-25-13(22)10-4-6-11(7-5-10)16(17,18)19/h4-7H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate is sourced from PubChem (CID 162514878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).