methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate

C12H19NO2 — CID 106231869

IUPACmethyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
SMILESC#CC(CC)NC/C=C(/CC)C(=O)OC
InChIInChI=1S/C12H19NO2/c1-5-10(12(14)15-4)8-9-13-11(6-2)7-3/h2,8,11,13H,5,7,9H2,1,3-4H3/b10-8-
InChIKeyRQTQSCAUSKAIMQ-NTMALXAHSA-N
MW209.29 g/mol
LogP1.50
Rot. Bonds6

About methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate

methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate (PubChem CID 106231869) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
PubChem CID106231869
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
SMILESC#CC(CC)NC/C=C(/CC)C(=O)OC
InChIInChI=1S/C12H19NO2/c1-5-10(12(14)15-4)8-9-13-11(6-2)7-3/h2,8,11,13H,5,7,9H2,1,3-4H3/b10-8-
InChIKeyRQTQSCAUSKAIMQ-NTMALXAHSA-N
XLogP1.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
CID 103244160
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
methyl 2-ethyl-4-(4-methylsulfanylbutan-2-ylamino)but-2-enoate
CID 103265850
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-(4-methylsulfinylbutan-2-ylamino)but-2-enoate
CID 103267831
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate (CID 106231869) is methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate is C#CC(CC)NC/C=C(/CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate?
The InChIKey is RQTQSCAUSKAIMQ-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-10(12(14)15-4)8-9-13-11(6-2)7-3/h2,8,11,13H,5,7,9H2,1,3-4H3/b10-8-.
What are the key properties of methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate has a molecular weight of 209.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate is sourced from PubChem (CID 106231869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).