tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H29NO6S — CID 169016219

IUPACtert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29NO6S/c1-16-9-11-19(12-10-16)31(27,28)29-15-21(25)20-13-17-7-5-6-8-18(17)14-24(20)22(26)30-23(2,3)4/h5-12,20-21,25H,13-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyGBNDQQXBMPUDCF-LEWJYISDSA-N
MW447.55 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 169016219) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID169016219
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC Nametert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29NO6S/c1-16-9-11-19(12-10-16)31(27,28)29-15-21(25)20-13-17-7-5-6-8-18(17)14-24(20)22(26)30-23(2,3)4/h5-12,20-21,25H,13-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyGBNDQQXBMPUDCF-LEWJYISDSA-N
XLogP3.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-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 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 169016219) is tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GBNDQQXBMPUDCF-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-16-9-11-19(12-10-16)31(27,28)29-15-21(25)20-13-17-7-5-6-8-18(17)14-24(20)22(26)30-23(2,3)4/h5-12,20-21,25H,13-15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 169016219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).