tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate

C18H23NO3 — CID 135457795

IUPACtert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
SMILESCC1=NC(Cc2ccccc2)CC(O)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-12-16(17(21)22-18(2,3)4)15(20)11-14(19-12)10-13-8-6-5-7-9-13/h5-9,14,20H,10-11H2,1-4H3
InChIKeyHVUITAGVWOPKBX-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate

tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate (PubChem CID 135457795) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
PubChem CID135457795
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate
SMILESCC1=NC(Cc2ccccc2)CC(O)=C1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-12-16(17(21)22-18(2,3)4)15(20)11-14(19-12)10-13-8-6-5-7-9-13/h5-9,14,20H,10-11H2,1-4H3
InChIKeyHVUITAGVWOPKBX-UHFFFAOYSA-N
XLogP3.62
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate (CID 135457795) is tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate is CC1=NC(Cc2ccccc2)CC(O)=C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?
The InChIKey is HVUITAGVWOPKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-16(17(21)22-18(2,3)4)15(20)11-14(19-12)10-13-8-6-5-7-9-13/h5-9,14,20H,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate?
tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-hydroxy-6-methyl-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 135457795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).