3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate

C18H23NO5 — CID 170776012

IUPAC3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C23CC(C2)C3)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO5/c1-5-23-15(21)12-6-14(20)19(18-7-11(8-18)9-18)10-13(12)16(22)24-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyDKXXVQMUOHNIRI-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.49
Rot. Bonds4

About 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate (PubChem CID 170776012) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate
PubChem CID170776012
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C23CC(C2)C3)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO5/c1-5-23-15(21)12-6-14(20)19(18-7-11(8-18)9-18)10-13(12)16(22)24-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3
InChIKeyDKXXVQMUOHNIRI-UHFFFAOYSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate (CID 170776012) is 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate is CCOC(=O)c1cc(=O)n(C23CC(C2)C3)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate?
The InChIKey is DKXXVQMUOHNIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-5-23-15(21)12-6-14(20)19(18-7-11(8-18)9-18)10-13(12)16(22)24-17(2,3)4/h6,10-11H,5,7-9H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate is sourced from PubChem (CID 170776012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).