tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate

C14H19F2N3O4 — CID 156563171

IUPACtert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(N)cn(C(F)F)c2=O)C1
InChIInChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(21)18-6-9(7-18)22-10-4-8(17)5-19(11(10)20)12(15)16/h4-5,9,12H,6-7,17H2,1-3H3
InChIKeyJVNHTLDHMWCIGF-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.82
Rot. Bonds3

About tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 156563171) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID156563171
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Nametert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(N)cn(C(F)F)c2=O)C1
InChIInChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(21)18-6-9(7-18)22-10-4-8(17)5-19(11(10)20)12(15)16/h4-5,9,12H,6-7,17H2,1-3H3
InChIKeyJVNHTLDHMWCIGF-UHFFFAOYSA-N
XLogP1.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate (CID 156563171) is tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(N)cn(C(F)F)c2=O)C1.
What is the InChIKey of tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is JVNHTLDHMWCIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-14(2,3)23-13(21)18-6-9(7-18)22-10-4-8(17)5-19(11(10)20)12(15)16/h4-5,9,12H,6-7,17H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-amino-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 156563171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).