methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate

C16H22N2O3 — CID 123225669

IUPACmethyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
SMILES[H]/N=C(/Cc1ccccc1)N1CC(OCC)CC1C(=O)OC
InChIInChI=1S/C16H22N2O3/c1-3-21-13-10-14(16(19)20-2)18(11-13)15(17)9-12-7-5-4-6-8-12/h4-8,13-14,17H,3,9-11H2,1-2H3/b17-15-
InChIKeyXQIBLIHLVWABBO-ICFOKQHNSA-N
MW290.36 g/mol
LogP1.86
Rot. Bonds5

About methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate

methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate (PubChem CID 123225669) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
PubChem CID123225669
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
SMILES[H]/N=C(/Cc1ccccc1)N1CC(OCC)CC1C(=O)OC
InChIInChI=1S/C16H22N2O3/c1-3-21-13-10-14(16(19)20-2)18(11-13)15(17)9-12-7-5-4-6-8-12/h4-8,13-14,17H,3,9-11H2,1-2H3/b17-15-
InChIKeyXQIBLIHLVWABBO-ICFOKQHNSA-N
XLogP1.86
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate (CID 123225669) is methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate is [H]/N=C(/Cc1ccccc1)N1CC(OCC)CC1C(=O)OC.
What is the InChIKey of methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
The InChIKey is XQIBLIHLVWABBO-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-21-13-10-14(16(19)20-2)18(11-13)15(17)9-12-7-5-4-6-8-12/h4-8,13-14,17H,3,9-11H2,1-2H3/b17-15-.
What are the key properties of methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate?
methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123225669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).