methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate

C8H11NO5 — CID 5370422

IUPACmethyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC(=O)OC
InChIInChI=1S/C8H11NO5/c1-13-7(11)4-3-6(10)9-5-8(12)14-2/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyYDMRUDHLNLTUTP-ONEGZZNKSA-N
MW201.18 g/mol
LogP-1.00
Rot. Bonds4

About methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate

methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate (PubChem CID 5370422) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate
PubChem CID5370422
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namemethyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCC(=O)OC
InChIInChI=1S/C8H11NO5/c1-13-7(11)4-3-6(10)9-5-8(12)14-2/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+
InChIKeyYDMRUDHLNLTUTP-ONEGZZNKSA-N
XLogP-1.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.00
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate (CID 5370422) is methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCC(=O)OC.
What is the InChIKey of methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate?
The InChIKey is YDMRUDHLNLTUTP-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11NO5/c1-13-7(11)4-3-6(10)9-5-8(12)14-2/h3-4H,5H2,1-2H3,(H,9,10)/b4-3+.
What are the key properties of methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate?
methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate has a molecular weight of 201.18 g/mol, XLogP of -1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoate is sourced from PubChem (CID 5370422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).