methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate

C13H26N2O2 — CID 103245112

IUPACmethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(CN(C)C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(9-15(4)5)14-8-7-11(3)13(16)17-6/h7,10,12,14H,8-9H2,1-6H3
InChIKeyPXGUNZNIRNWZSM-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.28
Rot. Bonds7

About methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate

methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate (PubChem CID 103245112) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
PubChem CID103245112
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(CN(C)C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(9-15(4)5)14-8-7-11(3)13(16)17-6/h7,10,12,14H,8-9H2,1-6H3
InChIKeyPXGUNZNIRNWZSM-UHFFFAOYSA-N
XLogP1.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate with MolForge

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Related Compounds

methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
methyl 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbut-2-enoate
CID 103247480
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetic acid
CID 61480028
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 4-[butan-2-yl(methyl)amino]-2-methylbut-2-enoate
CID 77076417
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate (CID 103245112) is methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(CN(C)C)C(C)C.
What is the InChIKey of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate?
The InChIKey is PXGUNZNIRNWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)12(9-15(4)5)14-8-7-11(3)13(16)17-6/h7,10,12,14H,8-9H2,1-6H3.
What are the key properties of methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate?
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate has a molecular weight of 242.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103245112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).