tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate

C13H14N2O4 — CID 59456950

IUPACtert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-10(16)5-4-8-6-9-11(14-7-8)15-12(17)18-9/h4-7H,1-3H3,(H,14,15,17)/b5-4+
InChIKeyGFQUFJLHLLJSLQ-SNAWJCMRSA-N
MW262.26 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate

tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate (PubChem CID 59456950) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate
PubChem CID59456950
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Nametert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H14N2O4/c1-13(2,3)19-10(16)5-4-8-6-9-11(14-7-8)15-12(17)18-9/h4-7H,1-3H3,(H,14,15,17)/b5-4+
InChIKeyGFQUFJLHLLJSLQ-SNAWJCMRSA-N
XLogP1.87
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
CID 170796317
S-[4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enyl] ethanethioate
CID 170480296
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
6-(4-aminobut-1-enyl)-3H-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 170487116
tert-butyl 3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 91411013
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
CID 68608642
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[(3R)-3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]prop-2-enoate
CID 146609936
diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
CID 139788524
tert-butyl (E)-3-(1-methylpyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 118444801

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate (CID 59456950) is tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc2[nH]c(=O)oc2c1.
What is the InChIKey of tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate?
The InChIKey is GFQUFJLHLLJSLQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-13(2,3)19-10(16)5-4-8-6-9-11(14-7-8)15-12(17)18-9/h4-7H,1-3H3,(H,14,15,17)/b5-4+.
What are the key properties of tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate?
tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate has a molecular weight of 262.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate is sourced from PubChem (CID 59456950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).