tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate

C27H50N2O6 — CID 122574209

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CCOC(=O)CC1CCNC(C)(C)C1
InChIInChI=1S/C16H29NO4.C11H21NO2/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4;1-4-14-10(13)7-9-5-6-12-11(2,3)8-9/h12H,7-11H2,1-6H3;9,12H,4-8H2,1-3H3
InChIKeyINXXVWZTOOCRFF-UHFFFAOYSA-N
MW498.71 g/mol
LogP5.08
Rot. Bonds6

About tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate

tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate (PubChem CID 122574209) has the molecular formula C27H50N2O6 and a molecular weight of 498.71 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate
PubChem CID122574209
Molecular FormulaC27H50N2O6
Molecular Weight498.71 g/mol
Exact Mass498.37
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate
SMILESCCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CCOC(=O)CC1CCNC(C)(C)C1
InChIInChI=1S/C16H29NO4.C11H21NO2/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4;1-4-14-10(13)7-9-5-6-12-11(2,3)8-9/h12H,7-11H2,1-6H3;9,12H,4-8H2,1-3H3
InChIKeyINXXVWZTOOCRFF-UHFFFAOYSA-N
XLogP5.08
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate (CID 122574209) is tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate is CCOC(=O)CC1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.CCOC(=O)CC1CCNC(C)(C)C1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate?
The InChIKey is INXXVWZTOOCRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C11H21NO2/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4;1-4-14-10(13)7-9-5-6-12-11(2,3)8-9/h12H,7-11H2,1-6H3;9,12H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate has a molecular weight of 498.71 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)-2,2-dimethylpiperidine-1-carboxylate;ethyl 2-(2,2-dimethylpiperidin-4-yl)acetate is sourced from PubChem (CID 122574209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).