methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate

C8H9NO3 — CID 67912409

IUPACmethyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate
SMILESC/C=C(/C(=O)OC)c1ccon1
InChIInChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3/b6-3+
InChIKeyKGQJCUFTQYTEEY-ZZXKWVIFSA-N
MW167.16 g/mol
LogP1.25
Rot. Bonds2

About methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate

methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate (PubChem CID 67912409) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate
PubChem CID67912409
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate
SMILESC/C=C(/C(=O)OC)c1ccon1
InChIInChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3/b6-3+
InChIKeyKGQJCUFTQYTEEY-ZZXKWVIFSA-N
XLogP1.25
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(1,2-oxazol-3-yl)acetate
CID 54530476
Ethyl (1,2-oxazol-3-yl)acetate
CID 45099106
(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
CID 45099058
Methyl 2-(1,2-oxazol-3-yl)propanoate
CID 55253051
6-(1,2-Oxazol-3-yl)-7-oxohept-5-enoic acid
CID 57218365
2-(1,2-Oxazol-3-yl)but-2-enoic acid
CID 67912289
Methyl 2-(1,2-oxazol-3-yl)but-2-enoate
CID 67912410
Prop-2-enyl 2-(1,2-oxazol-3-yl)acetate
CID 70025625
2-(1,2-Oxazol-3-yl)but-2-enedioic acid
CID 70426222
(E)-2-(1,2-oxazol-3-yl)but-2-enoyl chloride
CID 88503761
3-[(2E)-5-methylhexa-2,4-dien-2-yl]-1,2-oxazole
CID 89344233
Ethane;2-(1,2-oxazol-3-yl)acetic acid
CID 91091562

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate?
The IUPAC name of methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate (CID 67912409) is methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate?
The canonical SMILES for methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate is C/C=C(/C(=O)OC)c1ccon1.
What is the InChIKey of methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate?
The InChIKey is KGQJCUFTQYTEEY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-6(8(10)11-2)7-4-5-12-9-7/h3-5H,1-2H3/b6-3+.
What are the key properties of methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate?
methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate has a molecular weight of 167.16 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(1,2-oxazol-3-yl)but-2-enoate is sourced from PubChem (CID 67912409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).