2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate

C9H15NO3 — CID 54504537

IUPAC2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
SMILESCC(=CC(N)=O)C(=O)OCC(C)C
InChIInChI=1S/C9H15NO3/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4,6H,5H2,1-3H3,(H2,10,11)
InChIKeyYETQTBALRSJJBO-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds4

About 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate

2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate (PubChem CID 54504537) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
PubChem CID54504537
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate
SMILESCC(=CC(N)=O)C(=O)OCC(C)C
InChIInChI=1S/C9H15NO3/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4,6H,5H2,1-3H3,(H2,10,11)
InChIKeyYETQTBALRSJJBO-UHFFFAOYSA-N
XLogP0.62
TPSA69.39 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 ≤ 50.62
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

bis(2-methylpropyl) (E)-2-methyl-4-methylidenepent-2-enedioate;ethene
CID 142644366
methyl (Z)-4-amino-2-methyl-4-oxobut-2-enoate
CID 88519783
2-methylpropyl 2-methylpenta-2,3-dienoate
CID 174631316
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
2-methylpropyl acetate;hydrate
CID 86585368
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
2-(2-methylpropoxy)ethyl 2-methylbut-2-enoate
CID 174686626
2-methylpropyl 2-iminopropanoate
CID 91480020
bis(2-methylpropyl) 2-(3-methylbutylidene)propanedioate
CID 90311508
2-methyl-4-(2-methylpropoxycarbonyl)octa-2,4,6-trienoic acid
CID 174733011
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
2-methylpropyl 2-tert-butylbut-2-enoate
CID 174703085

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate?
The IUPAC name of 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate (CID 54504537) is 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate is CC(=CC(N)=O)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate?
The InChIKey is YETQTBALRSJJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(2)5-13-9(12)7(3)4-8(10)11/h4,6H,5H2,1-3H3,(H2,10,11).
What are the key properties of 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate?
2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-amino-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 54504537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).