ethyl 2-ethoxycarbonyliminopropanoate

C8H13NO4 — CID 56989318

IUPACethyl 2-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)N=C(C)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-7(10)6(3)9-8(11)13-5-2/h4-5H2,1-3H3
InChIKeyWTJZSIKNXFYEAQ-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.17
Rot. Bonds3

About ethyl 2-ethoxycarbonyliminopropanoate

ethyl 2-ethoxycarbonyliminopropanoate (PubChem CID 56989318) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-ethoxycarbonyliminopropanoate.

Molecular Properties

Compound Nameethyl 2-ethoxycarbonyliminopropanoate
PubChem CID56989318
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)N=C(C)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-4-12-7(10)6(3)9-8(11)13-5-2/h4-5H2,1-3H3
InChIKeyWTJZSIKNXFYEAQ-UHFFFAOYSA-N
XLogP1.17
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl [(ethoxycarbonyl)imino]propanedioate
CID 13258559
Ethyl (2Z)-2-[(ethoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 2758838
ethyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706456
Ethyl 2-[ethoxycarbonylimino]-3,3,3-trifluoro-propionate
CID 6197801
Ethyl 2-methyliminopropanoate
CID 20717755
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Ethyl 2-ethyliminopropanoate
CID 57041047
Ethyl 2-tert-butyliminopropanoate
CID 57049587
Methyl 2-methoxycarbonyliminopropanoate
CID 57054474
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxycarbonyliminopropanoate?
The IUPAC name of ethyl 2-ethoxycarbonyliminopropanoate (CID 56989318) is ethyl 2-ethoxycarbonyliminopropanoate.
What is the SMILES notation for ethyl 2-ethoxycarbonyliminopropanoate?
The canonical SMILES for ethyl 2-ethoxycarbonyliminopropanoate is CCOC(=O)N=C(C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethoxycarbonyliminopropanoate?
The InChIKey is WTJZSIKNXFYEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-12-7(10)6(3)9-8(11)13-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 2-ethoxycarbonyliminopropanoate?
ethyl 2-ethoxycarbonyliminopropanoate has a molecular weight of 187.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxycarbonyliminopropanoate is sourced from PubChem (CID 56989318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).