methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

C18H20N2O3S — CID 118681232

IUPACmethyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3O)cs1)[C@@H]2C
InChIInChI=1S/C18H20N2O3S/c1-10-5-4-6-13(15(10)21)14-9-24-17(19-14)20-8-12-7-18(12,11(20)2)16(22)23-3/h4-6,9,11-12,21H,7-8H2,1-3H3/t11-,12+,18+/m1/s1
InChIKeyOBPVNKNEBPUFMW-SOZUMNATSA-N
MW344.44 g/mol
LogP3.21
Rot. Bonds3

About methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681232) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681232
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3O)cs1)[C@@H]2C
InChIInChI=1S/C18H20N2O3S/c1-10-5-4-6-13(15(10)21)14-9-24-17(19-14)20-8-12-7-18(12,11(20)2)16(22)23-3/h4-6,9,11-12,21H,7-8H2,1-3H3/t11-,12+,18+/m1/s1
InChIKeyOBPVNKNEBPUFMW-SOZUMNATSA-N
XLogP3.21
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (1R,5R)-2-(ethoxymethyl)-3-[6-(2-hydroxy-3-methylphenyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 146351007
methyl (1R,2S,5R)-3-[4-(2-hydroxy-5-methylphenyl)-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681236
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681615
tert-butyl (3R,4R)-1-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylate
CID 118681250
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680996
(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 146351090
methyl (1R,5R)-3-[4-[3-methyl-2-[(8-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681593
methyl (1R,2S,5R)-2-(methoxymethyl)-3-[6-[3-methyl-2-[(7-methyl-2,3-dihydro-1H-isoindol-5-yl)methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681632
methyl (1R,2S,5R)-3-[6-[2-[(5,8-dimethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681629
ethyl 1-[4-(3-amino-2-hydroxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxylate
CID 89411721
(1R,2S,5R)-3-[4-[2-[(2-cyclobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1S,2S,5S)-2-methyl-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 158552101
1-[4-(2-hydroxyphenyl)-1,3-thiazol-2-yl]-2-methylpiperidine-4-carbaldehyde
CID 130215044

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681232) is methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@]12C[C@H]1CN(c1nc(-c3cccc(C)c3O)cs1)[C@@H]2C.
What is the InChIKey of methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is OBPVNKNEBPUFMW-SOZUMNATSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-10-5-4-6-13(15(10)21)14-9-24-17(19-14)20-8-12-7-18(12,11(20)2)16(22)23-3/h4-6,9,11-12,21H,7-8H2,1-3H3/t11-,12+,18+/m1/s1.
What are the key properties of methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-3-[4-(2-hydroxy-3-methylphenyl)-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).