ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate

C10H17NO3 — CID 114615300

IUPACethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate
SMILESC=C(C)CNC(=O)CCC(=O)OCC
InChIInChI=1S/C10H17NO3/c1-4-14-10(13)6-5-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H,11,12)
InChIKeyGZNDQUKKEUWKCO-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds6

About ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate

ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate (PubChem CID 114615300) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate
PubChem CID114615300
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate
SMILESC=C(C)CNC(=O)CCC(=O)OCC
InChIInChI=1S/C10H17NO3/c1-4-14-10(13)6-5-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H,11,12)
InChIKeyGZNDQUKKEUWKCO-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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

tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
Propyl 4-(butylamino)-4-oxobutanoate
CID 249214
methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
Ethyl 4-(butylamino)-3-methyl-4-oxobutanoate
CID 10584789
Hexyl 3-(propylcarbamoyl)but-3-enoate
CID 20603450
ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate
CID 21027165
Methyl 4-[2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]ethylamino]-4-oxobutanoate
CID 25221074
Ethyl 4-(ethylamino)-4-oxobutanoate
CID 53789750
1-O-[4-(2-methylprop-2-enylamino)butyl] 4-O-propan-2-yl butanedioate
CID 58451792
4-(2-Methylprop-2-enoylamino)butyl 2,2-dimethylbutanoate
CID 58715977
2-[4-Oxo-4-(prop-2-enylamino)butanoyl]oxyethyl 2,2-dimethylbutanoate
CID 58875522

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate (CID 114615300) is ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate is C=C(C)CNC(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate?
The InChIKey is GZNDQUKKEUWKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-14-10(13)6-5-9(12)11-7-8(2)3/h2,4-7H2,1,3H3,(H,11,12).
What are the key properties of ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate?
ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylprop-2-enylamino)-4-oxobutanoate is sourced from PubChem (CID 114615300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).