methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate

C6H9NO3 — CID 88519783

IUPACmethyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(N)=O
InChIInChI=1S/C6H9NO3/c1-4(3-5(7)8)6(9)10-2/h3H,1-2H3,(H2,7,8)/b4-3-
InChIKeyNRLYPDACRQVCBB-ARJAWSKDSA-N
MW143.14 g/mol
LogP-0.41
Rot. Bonds2

About methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate

methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate (PubChem CID 88519783) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
PubChem CID88519783
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(N)=O
InChIInChI=1S/C6H9NO3/c1-4(3-5(7)8)6(9)10-2/h3H,1-2H3,(H2,7,8)/b4-3-
InChIKeyNRLYPDACRQVCBB-ARJAWSKDSA-N
XLogP-0.41
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.41
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

dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
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acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
CID 54504537
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl (Z)-3-fluoro-2-methylprop-2-enoate
CID 12587009
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-4-(ethylamino)-2-methyl-4-oxobut-2-enoate
CID 177013425

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate (CID 88519783) is methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate is COC(=O)/C(C)=C\C(N)=O.
What is the InChIKey of methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate?
The InChIKey is NRLYPDACRQVCBB-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9NO3/c1-4(3-5(7)8)6(9)10-2/h3H,1-2H3,(H2,7,8)/b4-3-.
What are the key properties of methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate?
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate has a molecular weight of 143.14 g/mol, XLogP of -0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 88519783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).