tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate

C21H28N2O4S — CID 118681250

IUPACtert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate
SMILESCO[C@H]1CN(c2nc(-c3cccc(C)c3O)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4S/c1-13-7-6-8-14(18(13)24)16-12-28-20(22-16)23-10-9-15(17(11-23)26-5)19(25)27-21(2,3)4/h6-8,12,15,17,24H,9-11H2,1-5H3/t15-,17+/m1/s1
InChIKeyAJKHAJZJLJVNOH-WBVHZDCISA-N
MW404.53 g/mol
LogP4.01
Rot. Bonds4

About tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate

tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate (PubChem CID 118681250) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate
PubChem CID118681250
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate
SMILESCO[C@H]1CN(c2nc(-c3cccc(C)c3O)cs2)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O4S/c1-13-7-6-8-14(18(13)24)16-12-28-20(22-16)23-10-9-15(17(11-23)26-5)19(25)27-21(2,3)4/h6-8,12,15,17,24H,9-11H2,1-5H3/t15-,17+/m1/s1
InChIKeyAJKHAJZJLJVNOH-WBVHZDCISA-N
XLogP4.01
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate (CID 118681250) is tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate is CO[C@H]1CN(c2nc(-c3cccc(C)c3O)cs2)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate?
The InChIKey is AJKHAJZJLJVNOH-WBVHZDCISA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-13-7-6-8-14(18(13)24)16-12-28-20(22-16)23-10-9-15(17(11-23)26-5)19(25)27-21(2,3)4/h6-8,12,15,17,24H,9-11H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate?
tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate is sourced from PubChem (CID 118681250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).