ethyl 3,4-diamino-4-oxobut-2-enoate

C6H10N2O3 — CID 73191610

IUPACethyl 3,4-diamino-4-oxobut-2-enoate
SMILESCCOC(=O)C=C(N)C(N)=O
InChIInChI=1S/C6H10N2O3/c1-2-11-5(9)3-4(7)6(8)10/h3H,2,7H2,1H3,(H2,8,10)
InChIKeySHFAJAQIEQBSTB-UHFFFAOYSA-N
MW158.16 g/mol
LogP-1.12
Rot. Bonds3

About ethyl 3,4-diamino-4-oxobut-2-enoate

ethyl 3,4-diamino-4-oxobut-2-enoate (PubChem CID 73191610) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is ethyl 3,4-diamino-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 3,4-diamino-4-oxobut-2-enoate
PubChem CID73191610
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Nameethyl 3,4-diamino-4-oxobut-2-enoate
SMILESCCOC(=O)C=C(N)C(N)=O
InChIInChI=1S/C6H10N2O3/c1-2-11-5(9)3-4(7)6(8)10/h3H,2,7H2,1H3,(H2,8,10)
InChIKeySHFAJAQIEQBSTB-UHFFFAOYSA-N
XLogP-1.12
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
ethyl 3-amino-3-(hydroxyamino)prop-2-enoate
CID 170922879
ethyl (Z)-3-carbamoylhex-2-enoate
CID 139808766
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
ethyl (E)-3-aminohex-2-enoate
CID 10986503
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
ethyl 3-amino-4,4,4-trichlorobut-2-enoate
CID 73183108
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-diamino-4-oxobut-2-enoate?
The IUPAC name of ethyl 3,4-diamino-4-oxobut-2-enoate (CID 73191610) is ethyl 3,4-diamino-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 3,4-diamino-4-oxobut-2-enoate?
The canonical SMILES for ethyl 3,4-diamino-4-oxobut-2-enoate is CCOC(=O)C=C(N)C(N)=O.
What is the InChIKey of ethyl 3,4-diamino-4-oxobut-2-enoate?
The InChIKey is SHFAJAQIEQBSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3/c1-2-11-5(9)3-4(7)6(8)10/h3H,2,7H2,1H3,(H2,8,10).
What are the key properties of ethyl 3,4-diamino-4-oxobut-2-enoate?
ethyl 3,4-diamino-4-oxobut-2-enoate has a molecular weight of 158.16 g/mol, XLogP of -1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-diamino-4-oxobut-2-enoate is sourced from PubChem (CID 73191610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).