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

C13H25NO2 — CID 103244160

IUPACmethyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(CC)C(C)C)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-6-11(13(15)16-5)8-9-14-12(7-2)10(3)4/h8,10,12,14H,6-7,9H2,1-5H3/b11-8-
InChIKeyTVDJSAYTCCTQLQ-FLIBITNWSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds7

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

methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate (PubChem CID 103244160) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
PubChem CID103244160
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(CC)C(C)C)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-6-11(13(15)16-5)8-9-14-12(7-2)10(3)4/h8,10,12,14H,6-7,9H2,1-5H3/b11-8-
InChIKeyTVDJSAYTCCTQLQ-FLIBITNWSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
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 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
2-ethyl-4-[(1-methoxy-3-methylbutan-2-yl)amino]but-2-enoic acid
CID 103254042
methyl (Z)-2-ethyl-4-(pent-1-yn-3-ylamino)but-2-enoate
CID 106231869
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)-2-ethyl-4-(hex-1-yn-3-ylamino)but-2-enoate
CID 106231927
methyl (Z)-2-ethyl-4-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]but-2-enoate
CID 103263533
methyl (Z)-2-ethyl-4-[[(1R)-1-(furan-2-yl)ethyl]amino]but-2-enoate
CID 103260102
methyl 2-ethyl-4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]but-2-enoate
CID 103239189

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate (CID 103244160) is methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate is CC/C(=C/CNC(CC)C(C)C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate?
The InChIKey is TVDJSAYTCCTQLQ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-11(13(15)16-5)8-9-14-12(7-2)10(3)4/h8,10,12,14H,6-7,9H2,1-5H3/b11-8-.
What are the key properties of methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(2-methylpentan-3-ylamino)but-2-enoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 7 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-(2-methylpentan-3-ylamino)but-2-enoate is sourced from PubChem (CID 103244160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).