tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate

C28H46N2O8 — CID 139059102

IUPACtert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C.CC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C14H23NO4/c2*1-9(2)6-10-7-11(16)8-12(17)15(10)13(18)19-14(3,4)5/h2*8-10,16H,6-7H2,1-5H3/t2*10-/m00/s1
InChIKeyROLSMGBSSXWWFJ-LARVRRBISA-N
MW538.68 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 139059102) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID139059102
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Nametert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C.CC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/2C14H23NO4/c2*1-9(2)6-10-7-11(16)8-12(17)15(10)13(18)19-14(3,4)5/h2*8-10,16H,6-7H2,1-5H3/t2*10-/m00/s1
InChIKeyROLSMGBSSXWWFJ-LARVRRBISA-N
XLogP6.02
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 139059102) is tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C.CC(C)C[C@H]1CC(O)=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is ROLSMGBSSXWWFJ-LARVRRBISA-N. The full InChI is InChI=1S/2C14H23NO4/c2*1-9(2)6-10-7-11(16)8-12(17)15(10)13(18)19-14(3,4)5/h2*8-10,16H,6-7H2,1-5H3/t2*10-/m00/s1.
What are the key properties of tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 538.68 g/mol, XLogP of 6.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-hydroxy-2-(2-methylpropyl)-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 139059102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).