methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate

C14H18N2O4 — CID 146099739

IUPACmethyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C14H18N2O4/c1-9-5-6-11-10(8-9)13(16-20-11)14(18)15-7-3-4-12(17)19-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)/b4-3+
InChIKeyCSIIEQRRLFYPMJ-ONEGZZNKSA-N
MW278.31 g/mol
LogP1.26
Rot. Bonds4

About methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate (PubChem CID 146099739) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
PubChem CID146099739
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1noc2c1CC(C)CC2
InChIInChI=1S/C14H18N2O4/c1-9-5-6-11-10(8-9)13(16-20-11)14(18)15-7-3-4-12(17)19-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)/b4-3+
InChIKeyCSIIEQRRLFYPMJ-ONEGZZNKSA-N
XLogP1.26
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate (CID 146099739) is methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1noc2c1CC(C)CC2.
What is the InChIKey of methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate?
The InChIKey is CSIIEQRRLFYPMJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-5-6-11-10(8-9)13(16-20-11)14(18)15-7-3-4-12(17)19-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)/b4-3+.
What are the key properties of methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146099739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).