methyl 4-[methyl(prop-2-enoyl)amino]butanoate

C9H15NO3 — CID 60949943

IUPACmethyl 4-[methyl(prop-2-enoyl)amino]butanoate
SMILESC=CC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(2)7-5-6-9(12)13-3/h4H,1,5-7H2,2-3H3
InChIKeyNUXVJIJMZQLIMI-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.58
Rot. Bonds5

About methyl 4-[methyl(prop-2-enoyl)amino]butanoate

methyl 4-[methyl(prop-2-enoyl)amino]butanoate (PubChem CID 60949943) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 4-[methyl(prop-2-enoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(prop-2-enoyl)amino]butanoate
PubChem CID60949943
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 4-[methyl(prop-2-enoyl)amino]butanoate
SMILESC=CC(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C9H15NO3/c1-4-8(11)10(2)7-5-6-9(12)13-3/h4H,1,5-7H2,2-3H3
InChIKeyNUXVJIJMZQLIMI-UHFFFAOYSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(3-oxoisothiazol-2(3H)-yl)butanoate
CID 19425176
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
methyl N-butyl-N-prop-2-enoylcarbamate
CID 22894440
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
4-[Methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
4-(2,5-Dihydro-pyrrol-1-yl)-4-oxo-butyric acid methyl ester
CID 57549173
Methyl 4-[bis(prop-2-enyl)amino]-4-oxobutanoate
CID 58350320
Methyl 3-[ethyl(prop-2-enoyl)amino]propanoate
CID 61008287
Methyl 3-[methyl(prop-2-enoyl)amino]propanoate
CID 61587380

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(prop-2-enoyl)amino]butanoate (CID 60949943) is methyl 4-[methyl(prop-2-enoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(prop-2-enoyl)amino]butanoate is C=CC(=O)N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[methyl(prop-2-enoyl)amino]butanoate?
The InChIKey is NUXVJIJMZQLIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-8(11)10(2)7-5-6-9(12)13-3/h4H,1,5-7H2,2-3H3.
What are the key properties of methyl 4-[methyl(prop-2-enoyl)amino]butanoate?
methyl 4-[methyl(prop-2-enoyl)amino]butanoate has a molecular weight of 185.22 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(prop-2-enoyl)amino]butanoate is sourced from PubChem (CID 60949943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).