methyl 2-ethoxycarbonyliminopropanoate

C7H11NO4 — CID 57155556

IUPACmethyl 2-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-4-12-7(10)8-5(2)6(9)11-3/h4H2,1-3H3
InChIKeyAGNMHGICKPBDEX-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.78
Rot. Bonds2

About methyl 2-ethoxycarbonyliminopropanoate

methyl 2-ethoxycarbonyliminopropanoate (PubChem CID 57155556) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 2-ethoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbonyliminopropanoate
PubChem CID57155556
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 2-ethoxycarbonyliminopropanoate
SMILESCCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C7H11NO4/c1-4-12-7(10)8-5(2)6(9)11-3/h4H2,1-3H3
InChIKeyAGNMHGICKPBDEX-UHFFFAOYSA-N
XLogP0.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.78
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

Propanoic acid, 2-[(ethoxycarbonyl)imino]-3,3,3-trifluoro-, methyl ester
CID 2759848
methyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706518
ethyl methyl (2Z)-2-(trifluoromethyl)-3-azabut-2-ene-1,4-dioate
CID 6197810
Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 2-methyliminopropanoate
CID 20717755
ethyl N-propan-2-ylidenecarbamate
CID 21326240
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Methyl 2-methoxycarbonyliminopropanoate
CID 57054474
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123501230

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxycarbonyliminopropanoate?
The IUPAC name of methyl 2-ethoxycarbonyliminopropanoate (CID 57155556) is methyl 2-ethoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 2-ethoxycarbonyliminopropanoate?
The canonical SMILES for methyl 2-ethoxycarbonyliminopropanoate is CCOC(=O)N=C(C)C(=O)OC.
What is the InChIKey of methyl 2-ethoxycarbonyliminopropanoate?
The InChIKey is AGNMHGICKPBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-12-7(10)8-5(2)6(9)11-3/h4H2,1-3H3.
What are the key properties of methyl 2-ethoxycarbonyliminopropanoate?
methyl 2-ethoxycarbonyliminopropanoate has a molecular weight of 173.17 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbonyliminopropanoate is sourced from PubChem (CID 57155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).