tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate

C13H21NO4 — CID 129035090

IUPACtert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCCC1=CC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1CO
InChIInChI=1S/C13H21NO4/c1-5-9-6-10(16)7-14(11(9)8-15)12(17)18-13(2,3)4/h6,11,15H,5,7-8H2,1-4H3/t11-/m1/s1
InChIKeyJBRDBHHGDYFTEJ-LLVKDONJSA-N
MW255.31 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate

tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate (PubChem CID 129035090) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate
PubChem CID129035090
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate
SMILESCCC1=CC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1CO
InChIInChI=1S/C13H21NO4/c1-5-9-6-10(16)7-14(11(9)8-15)12(17)18-13(2,3)4/h6,11,15H,5,7-8H2,1-4H3/t11-/m1/s1
InChIKeyJBRDBHHGDYFTEJ-LLVKDONJSA-N
XLogP1.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 126707940
tert-butyl (2R)-2-hydroxy-5-oxo-2,6-dihydropyridine-1-carboxylate
CID 169211759
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
CID 71270302
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate (CID 129035090) is tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate is CCC1=CC(=O)CN(C(=O)OC(C)(C)C)[C@@H]1CO.
What is the InChIKey of tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
The InChIKey is JBRDBHHGDYFTEJ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-9-6-10(16)7-14(11(9)8-15)12(17)18-13(2,3)4/h6,11,15H,5,7-8H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate?
tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-ethyl-2-(hydroxymethyl)-5-oxo-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 129035090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).