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

C16H23NO4S — CID 145332122

IUPACtert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-10-11-9-12(22-8-7-20-4)5-6-13(11)14(17)18/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyIOIWSZSJWYIWIX-UHFFFAOYSA-N
MW325.43 g/mol
LogP3.17
Rot. Bonds4

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

tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 145332122) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID145332122
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Nametert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCOCCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O
InChIInChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-10-11-9-12(22-8-7-20-4)5-6-13(11)14(17)18/h5-6,9,14,18H,7-8,10H2,1-4H3
InChIKeyIOIWSZSJWYIWIX-UHFFFAOYSA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
tert-butyl 4-fluoro-1,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
CID 170562237
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
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
tert-butyl 6-butylsulfanyl-3-methylidene-1H-isoindole-2-carboxylate
CID 129257308
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate (CID 145332122) is tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate is COCCSc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2O.
What is the InChIKey of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is IOIWSZSJWYIWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2,3)21-15(19)17-10-11-9-12(22-8-7-20-4)5-6-13(11)14(17)18/h5-6,9,14,18H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-5-(2-methoxyethylsulfanyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 145332122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).