methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate

C13H16N2O4 — CID 154876855

IUPACmethyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C2CCC2)on1
InChIInChI=1S/C13H16N2O4/c1-18-12(16)6-3-7-14-13(17)10-8-11(19-15-10)9-4-2-5-9/h3,6,8-9H,2,4-5,7H2,1H3,(H,14,17)/b6-3+
InChIKeyCPFQJEKHNKUZAC-ZZXKWVIFSA-N
MW264.28 g/mol
LogP1.40
Rot. Bonds5

About methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate (PubChem CID 154876855) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate
PubChem CID154876855
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(C2CCC2)on1
InChIInChI=1S/C13H16N2O4/c1-18-12(16)6-3-7-14-13(17)10-8-11(19-15-10)9-4-2-5-9/h3,6,8-9H,2,4-5,7H2,1H3,(H,14,17)/b6-3+
InChIKeyCPFQJEKHNKUZAC-ZZXKWVIFSA-N
XLogP1.40
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.40
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-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate (CID 154876855) is methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cc(C2CCC2)on1.
What is the InChIKey of methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate?
The InChIKey is CPFQJEKHNKUZAC-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-18-12(16)6-3-7-14-13(17)10-8-11(19-15-10)9-4-2-5-9/h3,6,8-9H,2,4-5,7H2,1H3,(H,14,17)/b6-3+.
What are the key properties of methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate has a molecular weight of 264.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(5-cyclobutyl-1,2-oxazole-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 154876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).