[2-methyl-4-(prop-2-enoylamino)butyl] acetate

C10H17NO3 — CID 154172423

IUPAC[2-methyl-4-(prop-2-enoylamino)butyl] acetate
SMILESC=CC(=O)NCCC(C)COC(C)=O
InChIInChI=1S/C10H17NO3/c1-4-10(13)11-6-5-8(2)7-14-9(3)12/h4,8H,1,5-7H2,2-3H3,(H,11,13)
InChIKeyOETLSIGXKQPTPD-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds6

About [2-methyl-4-(prop-2-enoylamino)butyl] acetate

[2-methyl-4-(prop-2-enoylamino)butyl] acetate (PubChem CID 154172423) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [2-methyl-4-(prop-2-enoylamino)butyl] acetate.

Molecular Properties

Compound Name[2-methyl-4-(prop-2-enoylamino)butyl] acetate
PubChem CID154172423
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[2-methyl-4-(prop-2-enoylamino)butyl] acetate
SMILESC=CC(=O)NCCC(C)COC(C)=O
InChIInChI=1S/C10H17NO3/c1-4-10(13)11-6-5-8(2)7-14-9(3)12/h4,8H,1,5-7H2,2-3H3,(H,11,13)
InChIKeyOETLSIGXKQPTPD-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-methyl-4-(prop-2-enoylamino)butyl] acetate 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-methyl-4-(prop-2-enoylamino)butyl] acetate?
The IUPAC name of [2-methyl-4-(prop-2-enoylamino)butyl] acetate (CID 154172423) is [2-methyl-4-(prop-2-enoylamino)butyl] acetate.
What is the SMILES notation for [2-methyl-4-(prop-2-enoylamino)butyl] acetate?
The canonical SMILES for [2-methyl-4-(prop-2-enoylamino)butyl] acetate is C=CC(=O)NCCC(C)COC(C)=O.
What is the InChIKey of [2-methyl-4-(prop-2-enoylamino)butyl] acetate?
The InChIKey is OETLSIGXKQPTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-10(13)11-6-5-8(2)7-14-9(3)12/h4,8H,1,5-7H2,2-3H3,(H,11,13).
What are the key properties of [2-methyl-4-(prop-2-enoylamino)butyl] acetate?
[2-methyl-4-(prop-2-enoylamino)butyl] acetate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(prop-2-enoylamino)butyl] acetate is sourced from PubChem (CID 154172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).