methyl 4-oxo-4-(prop-2-enylamino)butanoate

C8H13NO3 — CID 10975937

IUPACmethyl 4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyUZAGLMFHNPTIGL-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds5

About methyl 4-oxo-4-(prop-2-enylamino)butanoate

methyl 4-oxo-4-(prop-2-enylamino)butanoate (PubChem CID 10975937) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 4-oxo-4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(prop-2-enylamino)butanoate
PubChem CID10975937
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10)
InChIKeyUZAGLMFHNPTIGL-UHFFFAOYSA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Stk003242
CID 5157666
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
Methyl 4-(butylamino)-4-oxobutanoate
CID 15207831
methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Methyl 4-(ethylamino)-4-oxobutanoate
CID 19763736
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
Methyl 4-(prop-2-enylamino)butanoate
CID 43216351
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
2,3-Dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
Methyl 5-oxopyrrolidine-3-carboxylate;prop-1-ene
CID 70179838

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(prop-2-enylamino)butanoate?
The IUPAC name of methyl 4-oxo-4-(prop-2-enylamino)butanoate (CID 10975937) is methyl 4-oxo-4-(prop-2-enylamino)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(prop-2-enylamino)butanoate?
The canonical SMILES for methyl 4-oxo-4-(prop-2-enylamino)butanoate is C=CCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-(prop-2-enylamino)butanoate?
The InChIKey is UZAGLMFHNPTIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h3H,1,4-6H2,2H3,(H,9,10).
What are the key properties of methyl 4-oxo-4-(prop-2-enylamino)butanoate?
methyl 4-oxo-4-(prop-2-enylamino)butanoate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 10975937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).