1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane

C23H38N2O5 — CID 144729246

IUPAC1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane
SMILESCC.CCOC(=O)C1(CCn2ccc(C)cc2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O5.C2H6/c1-6-27-18(25)21(8-12-22-11-7-16(2)15-17(22)24)9-13-23(14-10-21)19(26)28-20(3,4)5;1-2/h7,11,15H,6,8-10,12-14H2,1-5H3;1-2H3
InChIKeyUZVLTRJTXWGTDR-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.15
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane

1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane (PubChem CID 144729246) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane
PubChem CID144729246
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane
SMILESCC.CCOC(=O)C1(CCn2ccc(C)cc2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O5.C2H6/c1-6-27-18(25)21(8-12-22-11-7-16(2)15-17(22)24)9-13-23(14-10-21)19(26)28-20(3,4)5;1-2/h7,11,15H,6,8-10,12-14H2,1-5H3;1-2H3
InChIKeyUZVLTRJTXWGTDR-UHFFFAOYSA-N
XLogP4.15
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane (CID 144729246) is 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane is CC.CCOC(=O)C1(CCn2ccc(C)cc2=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane?
The InChIKey is UZVLTRJTXWGTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5.C2H6/c1-6-27-18(25)21(8-12-22-11-7-16(2)15-17(22)24)9-13-23(14-10-21)19(26)28-20(3,4)5;1-2/h7,11,15H,6,8-10,12-14H2,1-5H3;1-2H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane?
1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane has a molecular weight of 422.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-methyl-2-oxo-1-pyridinyl)ethyl]piperidine-1,4-dicarboxylate;ethane is sourced from PubChem (CID 144729246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).