ethyl N-ethoxycarbonyl-3-methylbutanimidate

C10H19NO3 — CID 123624177

IUPACethyl N-ethoxycarbonyl-3-methylbutanimidate
SMILESCCOC(=O)N=C(CC(C)C)OCC
InChIInChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3
InChIKeyGTQHRJMWPCUFKN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.62
Rot. Bonds4

About ethyl N-ethoxycarbonyl-3-methylbutanimidate

ethyl N-ethoxycarbonyl-3-methylbutanimidate (PubChem CID 123624177) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl N-ethoxycarbonyl-3-methylbutanimidate.

Molecular Properties

Compound Nameethyl N-ethoxycarbonyl-3-methylbutanimidate
PubChem CID123624177
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Nameethyl N-ethoxycarbonyl-3-methylbutanimidate
SMILESCCOC(=O)N=C(CC(C)C)OCC
InChIInChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3
InChIKeyGTQHRJMWPCUFKN-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylbutanimidate?
The IUPAC name of ethyl N-ethoxycarbonyl-3-methylbutanimidate (CID 123624177) is ethyl N-ethoxycarbonyl-3-methylbutanimidate.
What is the SMILES notation for ethyl N-ethoxycarbonyl-3-methylbutanimidate?
The canonical SMILES for ethyl N-ethoxycarbonyl-3-methylbutanimidate is CCOC(=O)N=C(CC(C)C)OCC.
What is the InChIKey of ethyl N-ethoxycarbonyl-3-methylbutanimidate?
The InChIKey is GTQHRJMWPCUFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-5-13-9(7-8(3)4)11-10(12)14-6-2/h8H,5-7H2,1-4H3.
What are the key properties of ethyl N-ethoxycarbonyl-3-methylbutanimidate?
ethyl N-ethoxycarbonyl-3-methylbutanimidate has a molecular weight of 201.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethoxycarbonyl-3-methylbutanimidate is sourced from PubChem (CID 123624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).