methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate

C11H16N2O3 — CID 106419866

IUPACmethyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate
SMILESCCC(=CCNCc1ccno1)C(=O)OC
InChIInChI=1S/C11H16N2O3/c1-3-9(11(14)15-2)4-6-12-8-10-5-7-13-16-10/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeyNDIYYGUZEDGASS-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate

methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate (PubChem CID 106419866) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate
PubChem CID106419866
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate
SMILESCCC(=CCNCc1ccno1)C(=O)OC
InChIInChI=1S/C11H16N2O3/c1-3-9(11(14)15-2)4-6-12-8-10-5-7-13-16-10/h4-5,7,12H,3,6,8H2,1-2H3
InChIKeyNDIYYGUZEDGASS-UHFFFAOYSA-N
XLogP1.27
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.27
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 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate (CID 106419866) is methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate is CCC(=CCNCc1ccno1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate?
The InChIKey is NDIYYGUZEDGASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-9(11(14)15-2)4-6-12-8-10-5-7-13-16-10/h4-5,7,12H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate?
methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(1,2-oxazol-5-ylmethylamino)but-2-enoate is sourced from PubChem (CID 106419866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).