ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate

C12H18N2O3 — CID 106372611

IUPACethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1nc(C)c(C)o1
InChIInChI=1S/C12H18N2O3/c1-4-16-12(15)6-5-7-13-8-11-14-9(2)10(3)17-11/h5-6,13H,4,7-8H2,1-3H3/b6-5+
InChIKeyXGWQLBVUXNFHKN-AATRIKPKSA-N
MW238.29 g/mol
LogP1.50
Rot. Bonds6

About ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate

ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate (PubChem CID 106372611) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
PubChem CID106372611
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1nc(C)c(C)o1
InChIInChI=1S/C12H18N2O3/c1-4-16-12(15)6-5-7-13-8-11-14-9(2)10(3)17-11/h5-6,13H,4,7-8H2,1-3H3/b6-5+
InChIKeyXGWQLBVUXNFHKN-AATRIKPKSA-N
XLogP1.50
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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 ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate (CID 106372611) is ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1nc(C)c(C)o1.
What is the InChIKey of ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The InChIKey is XGWQLBVUXNFHKN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-16-12(15)6-5-7-13-8-11-14-9(2)10(3)17-11/h5-6,13H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106372611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).