ethyl 2-(methoxyamino)-4-oxopent-2-enoate

C8H13NO4 — CID 57035771

IUPACethyl 2-(methoxyamino)-4-oxopent-2-enoate
SMILESCCOC(=O)C(=CC(C)=O)NOC
InChIInChI=1S/C8H13NO4/c1-4-13-8(11)7(9-12-3)5-6(2)10/h5,9H,4H2,1-3H3
InChIKeyXMKREEOFBFTANR-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.17
Rot. Bonds5

About ethyl 2-(methoxyamino)-4-oxopent-2-enoate

ethyl 2-(methoxyamino)-4-oxopent-2-enoate (PubChem CID 57035771) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-(methoxyamino)-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 2-(methoxyamino)-4-oxopent-2-enoate
PubChem CID57035771
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-(methoxyamino)-4-oxopent-2-enoate
SMILESCCOC(=O)C(=CC(C)=O)NOC
InChIInChI=1S/C8H13NO4/c1-4-13-8(11)7(9-12-3)5-6(2)10/h5,9H,4H2,1-3H3
InChIKeyXMKREEOFBFTANR-UHFFFAOYSA-N
XLogP0.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Diethyl 4-hydroxypyridine-2,6-dicarboxylate
CID 15198543
ethyl (Z)-2-aminohex-2-enoate
CID 12541123
ethyl (Z)-2-aminopent-2-enoate
CID 12541122
ethyl (Z)-2-amino-4-methylpent-2-enoate
CID 12541124
ethyl (E)-2-[methoxy(methyl)amino]-4-oxopent-2-enoate
CID 102256853
ethyl (E)-3-[methoxy(methyl)amino]-4-oxopent-2-enoate
CID 134832523
Ethoxycarbonyl(acetyl)nitroethene
CID 138454359
Ethyl (z)-2-amino-4-oxohex-2-enoate
CID 13759272
ethyl (Z)-2-amino-4-oxopent-2-enoate
CID 13759273
Ethyl 2-amino-4-methylpent-2-enoate
CID 53440859
Methyl 2-amino-4-oxopent-2-enoate
CID 55289759
Methyl 5-methyl-2,5-dihydro-1,2-oxazole-3-carboxylate
CID 57217453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxyamino)-4-oxopent-2-enoate?
The IUPAC name of ethyl 2-(methoxyamino)-4-oxopent-2-enoate (CID 57035771) is ethyl 2-(methoxyamino)-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 2-(methoxyamino)-4-oxopent-2-enoate?
The canonical SMILES for ethyl 2-(methoxyamino)-4-oxopent-2-enoate is CCOC(=O)C(=CC(C)=O)NOC.
What is the InChIKey of ethyl 2-(methoxyamino)-4-oxopent-2-enoate?
The InChIKey is XMKREEOFBFTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-13-8(11)7(9-12-3)5-6(2)10/h5,9H,4H2,1-3H3.
What are the key properties of ethyl 2-(methoxyamino)-4-oxopent-2-enoate?
ethyl 2-(methoxyamino)-4-oxopent-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxyamino)-4-oxopent-2-enoate is sourced from PubChem (CID 57035771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).