[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate

C12H19NO4 — CID 10944574

IUPAC[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)NC(=O)CC(C)=O
InChIInChI=1S/C12H19NO4/c1-8(2)11(16)17-7-12(4,5)13-10(15)6-9(3)14/h1,6-7H2,2-5H3,(H,13,15)
InChIKeyUCUMCZPSFSMZPO-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.98
Rot. Bonds6

About [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate

[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate (PubChem CID 10944574) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate
PubChem CID10944574
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(C)NC(=O)CC(C)=O
InChIInChI=1S/C12H19NO4/c1-8(2)11(16)17-7-12(4,5)13-10(15)6-9(3)14/h1,6-7H2,2-5H3,(H,13,15)
InChIKeyUCUMCZPSFSMZPO-UHFFFAOYSA-N
XLogP0.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate (CID 10944574) is [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(C)NC(=O)CC(C)=O.
What is the InChIKey of [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate?
The InChIKey is UCUMCZPSFSMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)11(16)17-7-12(4,5)13-10(15)6-9(3)14/h1,6-7H2,2-5H3,(H,13,15).
What are the key properties of [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate?
[2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(3-oxobutanoylamino)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 10944574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).