tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

C15H18N2O4S — CID 129205461

IUPACtert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C#N
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-10-7-11(22(4,19)20)5-6-12(10)13(17)8-16/h5-7,13H,9H2,1-4H3
InChIKeyQUNVPHARZBGMIL-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.41
Rot. Bonds1

About tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 129205461) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID129205461
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nametert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C#N
InChIInChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-10-7-11(22(4,19)20)5-6-12(10)13(17)8-16/h5-7,13H,9H2,1-4H3
InChIKeyQUNVPHARZBGMIL-UHFFFAOYSA-N
XLogP2.41
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl 1-hydroxy-5-(2-methoxyethylsulfonyl)-1,3-dihydroisoindole-2-carboxylate
CID 129205358
tert-butyl 1-[[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205423
tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129224399
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129205198
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
5-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1-hydroxy-1,3-dihydroisoindole-2-carboxylic acid
CID 129205304
tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 146388109
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
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate (CID 129205461) is tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C#N.
What is the InChIKey of tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is QUNVPHARZBGMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-15(2,3)21-14(18)17-9-10-7-11(22(4,19)20)5-6-12(10)13(17)8-16/h5-7,13H,9H2,1-4H3.
What are the key properties of tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 129205461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).