tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate

C11H19NO4 — CID 54402241

IUPACtert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
SMILESCCOC(=O)C/N=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h6-7H2,1-5H3/b12-8+
InChIKeyVOGBFLMYIKJHSM-XYOKQWHBSA-N
MW229.28 g/mol
LogP1.35
Rot. Bonds4

About tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate

tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate (PubChem CID 54402241) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
PubChem CID54402241
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate
SMILESCCOC(=O)C/N=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h6-7H2,1-5H3/b12-8+
InChIKeyVOGBFLMYIKJHSM-XYOKQWHBSA-N
XLogP1.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(2-ethoxy-2-oxoethylidene)amino]propanoate
CID 10466357
Tert-butyl 2-(propan-2-ylideneamino)acetate
CID 23137660
2-[[1-[(2-Methylpropan-2-yl)oxy]-1-oxopropan-2-ylidene]amino]acetic acid
CID 54106738
tert-Butyl 2-[(pentan-3-ylidene)amino]acetate
CID 59249456
Methyl 2-[1-[(2-methylpropan-2-yl)oxy]ethylideneamino]propanoate
CID 123186191
Ethyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123501230
Methyl 2-[1-[(2-methylpropan-2-yl)oxy]ethylideneamino]acetate
CID 123711525
Propyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123915598
ethyl (2E)-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 126579783
Tert-butyl 2-(oxolan-3-ylideneamino)acetate
CID 157680674
Tert-butyl 2-(1,1,1,3,3,3-hexadeuteriopropan-2-ylideneamino)acetate
CID 158444021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate?
The IUPAC name of tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate (CID 54402241) is tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate.
What is the SMILES notation for tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate?
The canonical SMILES for tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate is CCOC(=O)C/N=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate?
The InChIKey is VOGBFLMYIKJHSM-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-15-9(13)7-12-8(2)10(14)16-11(3,4)5/h6-7H2,1-5H3/b12-8+.
What are the key properties of tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate?
tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate has a molecular weight of 229.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-ethoxy-2-oxoethyl)iminopropanoate is sourced from PubChem (CID 54402241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).