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

C12H18N2O3 — CID 106373616

IUPACmethyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
SMILESCC/C(=C/CNCc1ncc(C)o1)C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-4-10(12(15)16-3)5-6-13-8-11-14-7-9(2)17-11/h5,7,13H,4,6,8H2,1-3H3/b10-5-
InChIKeyBPEUSBOSULIUFF-YHYXMXQVSA-N
MW238.29 g/mol
LogP1.58
Rot. Bonds6

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

methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate (PubChem CID 106373616) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
PubChem CID106373616
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
SMILESCC/C(=C/CNCc1ncc(C)o1)C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-4-10(12(15)16-3)5-6-13-8-11-14-7-9(2)17-11/h5,7,13H,4,6,8H2,1-3H3/b10-5-
InChIKeyBPEUSBOSULIUFF-YHYXMXQVSA-N
XLogP1.58
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 ≤ 51.58
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 (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate (CID 106373616) is methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate is CC/C(=C/CNCc1ncc(C)o1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
The InChIKey is BPEUSBOSULIUFF-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-10(12(15)16-3)5-6-13-8-11-14-7-9(2)17-11/h5,7,13H,4,6,8H2,1-3H3/b10-5-.
What are the key properties of methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate?
methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate is sourced from PubChem (CID 106373616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).