(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate

C10H17NO4 — CID 71334401

IUPAC(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
SMILESCC(=O)OC(C)(C)COC(=O)C=C(C)N
InChIInChI=1S/C10H17NO4/c1-7(11)5-9(13)14-6-10(3,4)15-8(2)12/h5H,6,11H2,1-4H3
InChIKeyKJBSLIMKDAABSU-UHFFFAOYSA-N
MW215.25 g/mol
LogP0.73
Rot. Bonds4

About (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate

(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate (PubChem CID 71334401) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate.

Molecular Properties

Compound Name(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
PubChem CID71334401
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
SMILESCC(=O)OC(C)(C)COC(=O)C=C(C)N
InChIInChI=1S/C10H17NO4/c1-7(11)5-9(13)14-6-10(3,4)15-8(2)12/h5H,6,11H2,1-4H3
InChIKeyKJBSLIMKDAABSU-UHFFFAOYSA-N
XLogP0.73
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate?
The IUPAC name of (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate (CID 71334401) is (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate.
What is the SMILES notation for (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate?
The canonical SMILES for (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate is CC(=O)OC(C)(C)COC(=O)C=C(C)N.
What is the InChIKey of (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate?
The InChIKey is KJBSLIMKDAABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(11)5-9(13)14-6-10(3,4)15-8(2)12/h5H,6,11H2,1-4H3.
What are the key properties of (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate?
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate is sourced from PubChem (CID 71334401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).