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

C11H21NO3 — CID 103265827

IUPACmethyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)C(C)CO
InChIInChI=1S/C11H21NO3/c1-8(11(14)15-4)5-6-12-10(3)9(2)7-13/h5,9-10,12-13H,6-7H2,1-4H3
InChIKeyJXRFRBJHXMGCGT-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.71
Rot. Bonds6

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

methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate (PubChem CID 103265827) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
PubChem CID103265827
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNC(C)C(C)CO
InChIInChI=1S/C11H21NO3/c1-8(11(14)15-4)5-6-12-10(3)9(2)7-13/h5,9-10,12-13H,6-7H2,1-4H3
InChIKeyJXRFRBJHXMGCGT-UHFFFAOYSA-N
XLogP0.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
CID 104577680
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl 2-methyl-4-(6-methylheptan-2-ylamino)but-2-enoate
CID 103247233
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
methyl 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbut-2-enoate
CID 103245112
methyl 4-[[(1R)-1-cyclopentylethyl]amino]-2-methylbut-2-enoate
CID 103260025
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173
methyl 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
methyl 2-methyl-4-(2-propan-2-yloxyethylamino)but-2-enoate
CID 103266527
methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
CID 103873315

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate (CID 103265827) is methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCNC(C)C(C)CO.
What is the InChIKey of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate?
The InChIKey is JXRFRBJHXMGCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(11(14)15-4)5-6-12-10(3)9(2)7-13/h5,9-10,12-13H,6-7H2,1-4H3.
What are the key properties of methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate?
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate has a molecular weight of 215.29 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 103265827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).