3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate

C16H21NO6 — CID 166147661

IUPAC3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-8-17(9-5-10(18)6-9)13(19)7-11(12)14(20)22-4/h7-10,18H,5-6H2,1-4H3
InChIKeyYBGIVAFDERJVPH-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.29
Rot. Bonds3

About 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate (PubChem CID 166147661) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
PubChem CID166147661
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-8-17(9-5-10(18)6-9)13(19)7-11(12)14(20)22-4/h7-10,18H,5-6H2,1-4H3
InChIKeyYBGIVAFDERJVPH-UHFFFAOYSA-N
XLogP1.29
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-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

Related Compounds

3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate
CID 166147386
3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate
CID 166147387
3-O-tert-butyl 4-O-methyl 1-cyclopropyl-6-oxopyridine-3,4-dicarboxylate
CID 166147559
3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
CID 166147631
5-(tert-Butoxycarbonyl)-1-cyclopropyl-2-oxo-1,2-dihydropyridine-4-carboxylic acid
CID 166147663
5-[(2-Methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid
CID 166147709
1-(3-Hydroxycyclobutyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyridine-4-carboxylic acid
CID 170776008
3-O-tert-butyl 4-O-ethyl 1-(1-bicyclo[1.1.1]pentanyl)-6-oxopyridine-3,4-dicarboxylate
CID 170776012
Tert-butyl 4-[amino(methyl)carbamoyl]-1-(3-hydroxycyclobutyl)-6-oxopyridine-3-carboxylate
CID 172122118
Tert-butyl 4-[amino(methyl)carbamoyl]-1-(3-hydroxycyclobutyl)-6-oxopyridine-3-carboxylate;hydrochloride
CID 175803106
1-(3-Hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylic acid
CID 176036873
3-O-tert-butyl 4-O-ethyl 6-oxo-1-pentylpyridine-3,4-dicarboxylate
CID 176036920

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate (CID 166147661) is 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate is COC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The InChIKey is YBGIVAFDERJVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-8-17(9-5-10(18)6-9)13(19)7-11(12)14(20)22-4/h7-10,18H,5-6H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate is sourced from PubChem (CID 166147661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).