tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate

C16H20F2N2O4 — CID 131741582

IUPACtert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=NO)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(21)20-8-11(9-20)13(19-22)10-4-6-12(7-5-10)23-14(17)18/h4-7,11,14,22H,8-9H2,1-3H3
InChIKeyPEKUKOARXQJGOD-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate

tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate (PubChem CID 131741582) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate
PubChem CID131741582
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Nametert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(=NO)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(21)20-8-11(9-20)13(19-22)10-4-6-12(7-5-10)23-14(17)18/h4-7,11,14,22H,8-9H2,1-3H3
InChIKeyPEKUKOARXQJGOD-UHFFFAOYSA-N
XLogP3.33
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperidine-1-carboxylate
CID 58578286
tert-butyl 7-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 11059893
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 3-[1-(4-propan-2-yloxyphenyl)ethylamino]azetidine-1-carboxylate
CID 113231793
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]anilino]azetidine-1-carboxylate
CID 163862588
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate (CID 131741582) is tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=NO)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate?
The InChIKey is PEKUKOARXQJGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(21)20-8-11(9-20)13(19-22)10-4-6-12(7-5-10)23-14(17)18/h4-7,11,14,22H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate?
tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[C-[4-(difluoromethoxy)phenyl]-N-hydroxycarbonimidoyl]azetidine-1-carboxylate is sourced from PubChem (CID 131741582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).