tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C17H19N3O4 — CID 46904967

IUPACtert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccc(N)cc3)c2C1=O
InChIInChI=1S/C17H19N3O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9,18H2,1-3H3
InChIKeyMJJDQXJVLKUGIV-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.86
Rot. Bonds1

About tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 46904967) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID46904967
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nametert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(-c3ccc(N)cc3)c2C1=O
InChIInChI=1S/C17H19N3O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9,18H2,1-3H3
InChIKeyMJJDQXJVLKUGIV-UHFFFAOYSA-N
XLogP2.86
TPSA98.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 46904967) is tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(-c3ccc(N)cc3)c2C1=O.
What is the InChIKey of tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MJJDQXJVLKUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2,3)23-16(22)20-9-8-12-13(15(20)21)14(19-24-12)10-4-6-11(18)7-5-10/h4-7H,8-9,18H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 46904967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).