ethyl N-ethoxycarbonyl-3-methoxypropanimidate

C9H17NO4 — CID 90427775

IUPACethyl N-ethoxycarbonyl-3-methoxypropanimidate
SMILESCCOC(=O)N=C(CCOC)OCC
InChIInChI=1S/C9H17NO4/c1-4-13-8(6-7-12-3)10-9(11)14-5-2/h4-7H2,1-3H3
InChIKeyYZWTYZORCKXJBL-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.61
Rot. Bonds5

About ethyl N-ethoxycarbonyl-3-methoxypropanimidate

ethyl N-ethoxycarbonyl-3-methoxypropanimidate (PubChem CID 90427775) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-3-methoxypropanimidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-3-methoxypropanimidate
PubChem CID90427775
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethyl N-ethoxycarbonyl-3-methoxypropanimidate
SMILESCCOC(=O)N=C(CCOC)OCC
InChIInChI=1S/C9H17NO4/c1-4-13-8(6-7-12-3)10-9(11)14-5-2/h4-7H2,1-3H3
InChIKeyYZWTYZORCKXJBL-UHFFFAOYSA-N
XLogP1.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-ethoxycarbonyl-3-methoxypropanimidate?
The IUPAC name of ethyl N-ethoxycarbonyl-3-methoxypropanimidate (CID 90427775) is ethyl N-ethoxycarbonyl-3-methoxypropanimidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-3-methoxypropanimidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-3-methoxypropanimidate is CCOC(=O)N=C(CCOC)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-3-methoxypropanimidate?
The InChIKey is YZWTYZORCKXJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-13-8(6-7-12-3)10-9(11)14-5-2/h4-7H2,1-3H3.
What are the key properties of ethyl N-ethoxycarbonyl-3-methoxypropanimidate?
ethyl N-ethoxycarbonyl-3-methoxypropanimidate has a molecular weight of 203.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-3-methoxypropanimidate is sourced from PubChem (CID 90427775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).