tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate

C16H23NO6S — CID 129205358

IUPACtert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)17-10-11-9-12(5-6-13(11)14(17)18)24(20,21)8-7-22-4/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyMOYRVEVVIDMWPY-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129205358) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID129205358
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Nametert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)17-10-11-9-12(5-6-13(11)14(17)18)24(20,21)8-7-22-4/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyMOYRVEVVIDMWPY-UHFFFAOYSA-N
XLogP1.85
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
CID 145332122
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129205198
5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
CID 129205304
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide
CID 146623828
tert-butyl 1-cyano-5-(2-methoxyethylsulfonyl)isoindole-2-carboxylate
CID 129205176
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
tert-butyl 5-cyclopropylsulfonyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 165163054
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate (CID 129205358) is tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate is COCCS(=O)(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O.
What is the InChIKey of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is MOYRVEVVIDMWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)17-10-11-9-12(5-6-13(11)14(17)18)24(20,21)8-7-22-4/h5-6,9,14,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129205358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).