methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate

C12H23NO2 — CID 104577680

IUPACmethyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
SMILESCCC(C)C(C)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-6-9(2)11(4)13-8-7-10(3)12(14)15-5/h7,9,11,13H,6,8H2,1-5H3/b10-7-
InChIKeyLOTUBVNNFOZTPX-YFHOEESVSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds6

About methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate

methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate (PubChem CID 104577680) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
PubChem CID104577680
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate
SMILESCCC(C)C(C)NC/C=C(/C)C(=O)OC
InChIInChI=1S/C12H23NO2/c1-6-9(2)11(4)13-8-7-10(3)12(14)15-5/h7,9,11,13H,6,8H2,1-5H3/b10-7-
InChIKeyLOTUBVNNFOZTPX-YFHOEESVSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
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 4-[(4-hydroxy-3-methylbutan-2-yl)amino]-2-methylbut-2-enoate
CID 103265827
methyl (Z)-2-methyl-4-(1-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103268348
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 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
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
methyl (Z)-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbut-2-enoate
CID 106190984
methyl 4-[butan-2-yl(methyl)amino]-2-methylbut-2-enoate
CID 77076417
methyl (E)-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-methylbut-2-enoate
CID 103257173
methyl (Z)-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-methylbut-2-enoate
CID 106162226
methyl (E)-2-methylhex-2-enoate
CID 5364816

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate (CID 104577680) is methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate is CCC(C)C(C)NC/C=C(/C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate?
The InChIKey is LOTUBVNNFOZTPX-YFHOEESVSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-9(2)11(4)13-8-7-10(3)12(14)15-5/h7,9,11,13H,6,8H2,1-5H3/b10-7-.
What are the key properties of methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate?
methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate has a molecular weight of 213.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methyl-4-(3-methylpentan-2-ylamino)but-2-enoate is sourced from PubChem (CID 104577680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).