tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate

C14H19N3O4 — CID 58079778

IUPACtert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc(/C=N/O)cn2)C1
InChIInChI=1S/C14H19N3O4/c1-13(2,3)21-12(18)17-8-14(19,9-17)11-5-4-10(6-15-11)7-16-20/h4-7,19-20H,8-9H2,1-3H3/b16-7+
InChIKeyAQBMWMYRZZEYNE-FRKPEAEDSA-N
MW293.32 g/mol
LogP1.33
Rot. Bonds2

About tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 58079778) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate
PubChem CID58079778
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2ccc(/C=N/O)cn2)C1
InChIInChI=1S/C14H19N3O4/c1-13(2,3)21-12(18)17-8-14(19,9-17)11-5-4-10(6-15-11)7-16-20/h4-7,19-20H,8-9H2,1-3H3/b16-7+
InChIKeyAQBMWMYRZZEYNE-FRKPEAEDSA-N
XLogP1.33
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 3-hydroxy-3-quinolin-3-ylazetidine-1-carboxylate
CID 103695996
tert-butyl 3-hydroxy-3-[5-(phenylmethoxycarbonylamino)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 178147985
tert-butyl 3-hydroxy-3-(5-methyl-3-pyridinyl)azetidine-1-carboxylate
CID 115373753
tert-butyl 2-(hydroxyiminomethyl)spiro[7H-furo[3,4-b]pyridine-5,3'-azetidine]-1'-carboxylate
CID 137231142
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
CID 53439643
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate (CID 58079778) is tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2ccc(/C=N/O)cn2)C1.
What is the InChIKey of tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate?
The InChIKey is AQBMWMYRZZEYNE-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-13(2,3)21-12(18)17-8-14(19,9-17)11-5-4-10(6-15-11)7-16-20/h4-7,19-20H,8-9H2,1-3H3/b16-7+.
What are the key properties of tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate?
tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[5-[(E)-hydroxyiminomethyl]-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 58079778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).