methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate

C9H15NO3 — CID 44603263

IUPACmethyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC(C)C
InChIInChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyPWKAOCFHVQSLLU-SNAWJCMRSA-N
MW185.22 g/mol
LogP0.49
Rot. Bonds4

About methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate

methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate (PubChem CID 44603263) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
PubChem CID44603263
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC(C)C
InChIInChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyPWKAOCFHVQSLLU-SNAWJCMRSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(2-methylpropylamino)-4-oxobut-2-enoate
CID 54177846
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169
2-[(4-methoxy-4-oxobut-2-enoyl)amino]ethanethioic S-acid
CID 140741785
[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl] 2-aminopentanoate
CID 118726795
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
CID 160615105
CID 160615105
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
methyl (E)-4-[(5-amino-3-hydroxypentyl)amino]-4-oxobut-2-enoate
CID 89434305
methyl (E)-5-methyl-4-oxohex-2-enoate
CID 11084121
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
(2E)-N-(2-methylpropyl)tetradeca-2,4,6,8,10-pentaenamide
CID 149163052
(2E,4Z)-6-hydroxy-7-methyl-N-(2-methylpropyl)octa-2,4-dienamide
CID 15416267

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate (CID 44603263) is methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCC(C)C.
What is the InChIKey of methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate?
The InChIKey is PWKAOCFHVQSLLU-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+.
What are the key properties of methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate?
methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 44603263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).