tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate

C22H28N2O5 — CID 15163187

IUPACtert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)n1
InChIInChI=1S/C22H28N2O5/c1-13-8-14(19(26)28-21(2,3)4)10-17(23-13)18-11-15(9-16(12-25)24-18)20(27)29-22(5,6)7/h8-11,25H,12H2,1-7H3
InChIKeyTXALEXQWIVAIFW-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate

tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate (PubChem CID 15163187) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate
PubChem CID15163187
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)n1
InChIInChI=1S/C22H28N2O5/c1-13-8-14(19(26)28-21(2,3)4)10-17(23-13)18-11-15(9-16(12-25)24-18)20(27)29-22(5,6)7/h8-11,25H,12H2,1-7H3
InChIKeyTXALEXQWIVAIFW-UHFFFAOYSA-N
XLogP3.85
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate with MolForge

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Related Compounds

4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
5-Ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
Diheptan-3-yl 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
CID 172440928
Dibutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 10665958
6,6'-Dimethyl(2,2'-bipyridine)-4,4'-dicarboxylic acid
CID 14975206
Di-isopropyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 20189929
4'-(Ethoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 91194054
Diisobutyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 102473989
Trimethyl [2,2'-bipyridine]-4,6,6'-tricarboxylate
CID 170564942
Dimethyl [2,2'-bipyridine]-4,6-dicarboxylate
CID 170564950
Tert-butyl 2-(2,4-difluorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)isonicotinate
CID 67338922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate (CID 15163187) is tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate is Cc1cc(C(=O)OC(C)(C)C)cc(-c2cc(C(=O)OC(C)(C)C)cc(CO)n2)n1.
What is the InChIKey of tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate?
The InChIKey is TXALEXQWIVAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13-8-14(19(26)28-21(2,3)4)10-17(23-13)18-11-15(9-16(12-25)24-18)20(27)29-22(5,6)7/h8-11,25H,12H2,1-7H3.
What are the key properties of tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate?
tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 15163187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).