methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate

C13H23NO4 — CID 80547759

IUPACmethyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
SMILESCCOC(=O)/C=C/CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-5-18-12(15)7-6-8-14-11(9-10(2)3)13(16)17-4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+
InChIKeyJRUSRPKGYRAFFE-VOTSOKGWSA-N
MW257.33 g/mol
LogP1.28
Rot. Bonds8

About methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate

methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate (PubChem CID 80547759) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
PubChem CID80547759
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namemethyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate
SMILESCCOC(=O)/C=C/CNC(CC(C)C)C(=O)OC
InChIInChI=1S/C13H23NO4/c1-5-18-12(15)7-6-8-14-11(9-10(2)3)13(16)17-4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+
InChIKeyJRUSRPKGYRAFFE-VOTSOKGWSA-N
XLogP1.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]but-2-enoate
CID 103245755
tert-butyl (2R)-2-[(4-ethoxy-4-oxobut-2-enyl)amino]-3-methylbutanoate
CID 54131242
methyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2166224
methyl 2-[(2-ethoxy-2-oxoacetyl)amino]-4-methylpentanoate
CID 2914892
methyl 2-[[2-(diethylamino)-2-oxoethyl]amino]-4-methylpentanoate
CID 54939870
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
methyl (E)-4-(propan-2-ylamino)but-2-enoate
CID 5476619
ethyl (E)-4-(1-imidazol-1-ylpropan-2-ylamino)but-2-enoate
CID 80547469
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
CID 173425725
ethyl (E)-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]but-2-enoate
CID 81360427
methyl 2-[(3-ethoxy-2-hydroxypropyl)amino]-4-methylpentanoate
CID 63934425

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate (CID 80547759) is methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate is CCOC(=O)/C=C/CNC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate?
The InChIKey is JRUSRPKGYRAFFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-18-12(15)7-6-8-14-11(9-10(2)3)13(16)17-4/h6-7,10-11,14H,5,8-9H2,1-4H3/b7-6+.
What are the key properties of methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate?
methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate has a molecular weight of 257.33 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-ethoxy-4-oxobut-2-enyl]amino]-4-methylpentanoate is sourced from PubChem (CID 80547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).