3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate

C13H23NO3 — CID 84571241

IUPAC3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(C(C)=O)C(C)C(=O)OCCC(C)C
InChIInChI=1S/C13H23NO3/c1-6-8-14(12(5)15)11(4)13(16)17-9-7-10(2)3/h6,10-11H,1,7-9H2,2-5H3
InChIKeyJEIYWLXZRXTSKJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.00
Rot. Bonds7

About 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate

3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate (PubChem CID 84571241) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Name3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate
PubChem CID84571241
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(C(C)=O)C(C)C(=O)OCCC(C)C
InChIInChI=1S/C13H23NO3/c1-6-8-14(12(5)15)11(4)13(16)17-9-7-10(2)3/h6,10-11H,1,7-9H2,2-5H3
InChIKeyJEIYWLXZRXTSKJ-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-oxo-1-phenylpropan-2-yl)-N-prop-2-enylacetamide
CID 84571475
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
propan-2-yl 2-[acetyl(prop-2-enyl)amino]butanoate
CID 84572941
3-methylbutyl (Z)-but-2-enoate
CID 93481892
3-methylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863232
4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91717720
3-methylbutyl N-ethenylcarbamate
CID 146374933
3-methylbutyl acetate;oxophosphanium
CID 159706016
decyl prop-2-enoate;dodecyl prop-2-enoate;3-methylbutyl prop-2-enoate;octadecyl prop-2-enoate;octyl prop-2-enoate
CID 175298158
bis[3-(dimethylamino)butyl] (E)-but-2-enedioate;hydrochloride
CID 175016414
3-methyl-1-propan-2-yl-1-prop-2-enylurea
CID 115588417
3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate?
The IUPAC name of 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate (CID 84571241) is 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate is C=CCN(C(C)=O)C(C)C(=O)OCCC(C)C.
What is the InChIKey of 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate?
The InChIKey is JEIYWLXZRXTSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-6-8-14(12(5)15)11(4)13(16)17-9-7-10(2)3/h6,10-11H,1,7-9H2,2-5H3.
What are the key properties of 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate?
3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate has a molecular weight of 241.33 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[acetyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 84571241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).