tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate

C17H29N3O4 — CID 163486397

IUPACtert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C/N=C1\C(=C(C)N)CN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H29N3O4/c1-8-23-13(21)9-19-14-12(11(2)18)10-20(17(14,6)7)15(22)24-16(3,4)5/h8-10,18H2,1-7H3/b12-11?,19-14+
InChIKeyGVMZZBPTJYNDDM-LQAGCJQGSA-N
MW339.44 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 163486397) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID163486397
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCCOC(=O)C/N=C1\C(=C(C)N)CN(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C17H29N3O4/c1-8-23-13(21)9-19-14-12(11(2)18)10-20(17(14,6)7)15(22)24-16(3,4)5/h8-10,18H2,1-7H3/b12-11?,19-14+
InChIKeyGVMZZBPTJYNDDM-LQAGCJQGSA-N
XLogP2.25
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)phenyl]-2,2-dimethyl-4-silyl-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate (CID 163486397) is tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate is CCOC(=O)C/N=C1\C(=C(C)N)CN(C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is GVMZZBPTJYNDDM-LQAGCJQGSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-8-23-13(21)9-19-14-12(11(2)18)10-20(17(14,6)7)15(22)24-16(3,4)5/h8-10,18H2,1-7H3/b12-11?,19-14+.
What are the key properties of tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-aminoethylidene)-3-(2-ethoxy-2-oxoethyl)imino-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163486397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).