ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate

C12H12N2O4 — CID 170796317

IUPACethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c1-2-17-10(15)5-3-4-8-6-9-11(13-7-8)14-12(16)18-9/h3-4,6-7H,2,5H2,1H3,(H,13,14,16)
InChIKeyBQZUPPSPFGDXNK-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.48
Rot. Bonds4

About ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate

ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate (PubChem CID 170796317) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
PubChem CID170796317
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cnc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H12N2O4/c1-2-17-10(15)5-3-4-8-6-9-11(13-7-8)14-12(16)18-9/h3-4,6-7H,2,5H2,1H3,(H,13,14,16)
InChIKeyBQZUPPSPFGDXNK-UHFFFAOYSA-N
XLogP1.48
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate?
The IUPAC name of ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate (CID 170796317) is ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate is CCOC(=O)CC=Cc1cnc2[nH]c(=O)oc2c1.
What is the InChIKey of ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate?
The InChIKey is BQZUPPSPFGDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-17-10(15)5-3-4-8-6-9-11(13-7-8)14-12(16)18-9/h3-4,6-7H,2,5H2,1H3,(H,13,14,16).
What are the key properties of ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate?
ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate has a molecular weight of 248.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-enoate is sourced from PubChem (CID 170796317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).