methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate

C12H18N2O3 — CID 106373650

IUPACmethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCc1nc(C)c(C)o1
InChIInChI=1S/C12H18N2O3/c1-8(12(15)16-4)5-6-13-7-11-14-9(2)10(3)17-11/h5,13H,6-7H2,1-4H3
InChIKeyJEBWOYOTUAMIQE-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.50
Rot. Bonds5

About methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate

methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate (PubChem CID 106373650) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate
PubChem CID106373650
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCc1nc(C)c(C)o1
InChIInChI=1S/C12H18N2O3/c1-8(12(15)16-4)5-6-13-7-11-14-9(2)10(3)17-11/h5,13H,6-7H2,1-4H3
InChIKeyJEBWOYOTUAMIQE-UHFFFAOYSA-N
XLogP1.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate (CID 106373650) is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNCc1nc(C)c(C)o1.
What is the InChIKey of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate?
The InChIKey is JEBWOYOTUAMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(12(15)16-4)5-6-13-7-11-14-9(2)10(3)17-11/h5,13H,6-7H2,1-4H3.
What are the key properties of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate?
methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 106373650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).