methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate

C12H21NO3 — CID 88552945

IUPACmethyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)NCCC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(11(15)16-5)8-10(14)13-7-6-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/b9-8-
InChIKeyZVPGQVCYRNGRTB-HJWRWDBZSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds4

About methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate

methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate (PubChem CID 88552945) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate
PubChem CID88552945
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate
SMILESCOC(=O)/C(C)=C\C(=O)NCCC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(11(15)16-5)8-10(14)13-7-6-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/b9-8-
InChIKeyZVPGQVCYRNGRTB-HJWRWDBZSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
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

Methyl N-butylmaleamate
CID 1820307
3-((E)-2-Methylbut-2-enamido)propyl (E)-2-methylbut-2-enoate
CID 91698164
4-((E)-2-Methylbut-2-enamido)butyl (E)-2-methylbut-2-enoate
CID 91698169
Methyl 4-(butylamino)-4-oxobut-2-enoate
CID 185230
Methyl 4-(butylamino)-4-oxo-2-butenoate
CID 1820308
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 59532990
methyl (Z)-4-(3,3-dimethylbutylamino)-2,3-dimethyl-4-oxobut-2-enoate
CID 88552944
1-O-methyl 4-O-[4-(2-methylprop-2-enoylamino)butyl] (E)-but-2-enedioate
CID 88563956
methyl (E)-4-[4-(2-methylprop-2-enoyloxy)butylamino]-4-oxobut-2-enoate
CID 88563957
methyl (E)-4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobut-2-enoate
CID 88563963
methyl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 88563966
methyl (Z)-2-methyl-4-oxo-4-(propylamino)but-2-enoate
CID 89591259

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate (CID 88552945) is methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate is COC(=O)/C(C)=C\C(=O)NCCC(C)(C)C.
What is the InChIKey of methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate?
The InChIKey is ZVPGQVCYRNGRTB-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(11(15)16-5)8-10(14)13-7-6-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/b9-8-.
What are the key properties of methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate?
methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,3-dimethylbutylamino)-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 88552945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).