tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H20N2O3S — CID 122668358

IUPACtert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C(O)CN(C(=O)OC(C)(C)C)CC1c1nccs1
InChIInChI=1S/C14H20N2O3S/c1-9-10(12-15-5-6-20-12)7-16(8-11(9)17)13(18)19-14(2,3)4/h5-6,10,17H,7-8H2,1-4H3
InChIKeyXJXHAMQVIVWJKR-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122668358) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122668358
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C(O)CN(C(=O)OC(C)(C)C)CC1c1nccs1
InChIInChI=1S/C14H20N2O3S/c1-9-10(12-15-5-6-20-12)7-16(8-11(9)17)13(18)19-14(2,3)4/h5-6,10,17H,7-8H2,1-4H3
InChIKeyXJXHAMQVIVWJKR-UHFFFAOYSA-N
XLogP3.31
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122668358) is tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=C(O)CN(C(=O)OC(C)(C)C)CC1c1nccs1.
What is the InChIKey of tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XJXHAMQVIVWJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-10(12-15-5-6-20-12)7-16(8-11(9)17)13(18)19-14(2,3)4/h5-6,10,17H,7-8H2,1-4H3.
What are the key properties of tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 296.39 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-4-methyl-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122668358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).