methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

C20H24N2O4S — CID 172662510

IUPACmethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C20H24N2O4S/c1-25-20(24)13-3-2-4-16(7-13)26-18-9-15-11-22(10-14(15)8-17(18)23)12-19-21-5-6-27-19/h2-7,14-15,17-18,23H,8-12H2,1H3/t14-,15+,17+,18+/m0/s1
InChIKeyKLMSWDHIDBCDMY-BURFUSLBSA-N
MW388.49 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate

methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (PubChem CID 172662510) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
PubChem CID172662510
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
SMILESCOC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)C[C@@H]3C[C@H]2O)c1
InChIInChI=1S/C20H24N2O4S/c1-25-20(24)13-3-2-4-16(7-13)26-18-9-15-11-22(10-14(15)8-17(18)23)12-19-21-5-6-27-19/h2-7,14-15,17-18,23H,8-12H2,1H3/t14-,15+,17+,18+/m0/s1
InChIKeyKLMSWDHIDBCDMY-BURFUSLBSA-N
XLogP2.58
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The IUPAC name of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate (CID 172662510) is methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate.
What is the SMILES notation for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The canonical SMILES for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is COC(=O)c1cccc(O[C@@H]2C[C@@H]3CN(Cc4nccs4)C[C@@H]3C[C@H]2O)c1.
What is the InChIKey of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
The InChIKey is KLMSWDHIDBCDMY-BURFUSLBSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-25-20(24)13-3-2-4-16(7-13)26-18-9-15-11-22(10-14(15)8-17(18)23)12-19-21-5-6-27-19/h2-7,14-15,17-18,23H,8-12H2,1H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate?
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate has a molecular weight of 388.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate is sourced from PubChem (CID 172662510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).