benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H35NO4Si — CID 11846416

IUPACbenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc2c(c1O)CN(C(=O)OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C25H35NO4Si/c1-18-12-13-20-14-21(17-30-31(5,6)25(2,3)4)26(15-22(20)23(18)27)24(28)29-16-19-10-8-7-9-11-19/h7-13,21,27H,14-17H2,1-6H3/t21-/m1/s1
InChIKeyZYRZBMLTLWDPRN-OAQYLSRUSA-N
MW441.64 g/mol
LogP5.79
Rot. Bonds5

About benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 11846416) has the molecular formula C25H35NO4Si and a molecular weight of 441.64 g/mol. Its IUPAC name is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID11846416
Molecular FormulaC25H35NO4Si
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Namebenzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc2c(c1O)CN(C(=O)OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)C2
InChIInChI=1S/C25H35NO4Si/c1-18-12-13-20-14-21(17-30-31(5,6)25(2,3)4)26(15-22(20)23(18)27)24(28)29-16-19-10-8-7-9-11-19/h7-13,21,27H,14-17H2,1-6H3/t21-/m1/s1
InChIKeyZYRZBMLTLWDPRN-OAQYLSRUSA-N
XLogP5.79
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10521786
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
benzyl (3R,4S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 155622770
1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 66589849
benzyl (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396023
benzyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-6-[3-tri(propan-2-yl)silyloxypropyl]-2,3-dihydropyridine-1-carboxylate
CID 46894526
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate
CID 11730152
benzyl (2R,3R,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethoxy-3,4,5-trihydroxypiperidine-1-carboxylate
CID 11178555

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 11846416) is benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc2c(c1O)CN(C(=O)OCc1ccccc1)[C@@H](CO[Si](C)(C)C(C)(C)C)C2.
What is the InChIKey of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZYRZBMLTLWDPRN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35NO4Si/c1-18-12-13-20-14-21(17-30-31(5,6)25(2,3)4)26(15-22(20)23(18)27)24(28)29-16-19-10-8-7-9-11-19/h7-13,21,27H,14-17H2,1-6H3/t21-/m1/s1.
What are the key properties of benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 441.64 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 11846416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).