2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate

C12H19NO4 — CID 139665783

IUPAC2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)NC(=O)CC(C)=O
InChIInChI=1S/C12H19NO4/c1-5-10(7-17-12(16)8(2)3)13-11(15)6-9(4)14/h10H,2,5-7H2,1,3-4H3,(H,13,15)
InChIKeyKZFXZNKXHCZUCL-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.98
Rot. Bonds7

About 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate

2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate (PubChem CID 139665783) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate
PubChem CID139665783
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)NC(=O)CC(C)=O
InChIInChI=1S/C12H19NO4/c1-5-10(7-17-12(16)8(2)3)13-11(15)6-9(4)14/h10H,2,5-7H2,1,3-4H3,(H,13,15)
InChIKeyKZFXZNKXHCZUCL-UHFFFAOYSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate (CID 139665783) is 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)NC(=O)CC(C)=O.
What is the InChIKey of 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate?
The InChIKey is KZFXZNKXHCZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-10(7-17-12(16)8(2)3)13-11(15)6-9(4)14/h10H,2,5-7H2,1,3-4H3,(H,13,15).
What are the key properties of 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate?
2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 139665783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).