tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane

C31H55NO4SSi2 — CID 11227146

IUPACtert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C2C2(O[Si](C(C)C)(C(C)C)C(C)C)CCC2)cc1
InChIInChI=1S/C31H55NO4SSi2/c1-23(2)39(24(3)4,25(5)6)36-31(20-13-21-31)29-19-16-27(35-38(11,12)30(8,9)10)22-32(29)37(33,34)28-17-14-26(7)15-18-28/h14-15,17-19,23-25,27H,13,16,20-22H2,1-12H3/t27-/m0/s1
InChIKeyBAXXCJSIRZZMQX-MHZLTWQESA-N
MW594.02 g/mol
LogP8.78
Rot. Bonds10

About tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane

tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane (PubChem CID 11227146) has the molecular formula C31H55NO4SSi2 and a molecular weight of 594.02 g/mol. Its IUPAC name is tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
PubChem CID11227146
Molecular FormulaC31H55NO4SSi2
Molecular Weight594.02 g/mol
Exact Mass593.34
IUPAC Nametert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C2C2(O[Si](C(C)C)(C(C)C)C(C)C)CCC2)cc1
InChIInChI=1S/C31H55NO4SSi2/c1-23(2)39(24(3)4,25(5)6)36-31(20-13-21-31)29-19-16-27(35-38(11,12)30(8,9)10)22-32(29)37(33,34)28-17-14-26(7)15-18-28/h14-15,17-19,23-25,27H,13,16,20-22H2,1-12H3/t27-/m0/s1
InChIKeyBAXXCJSIRZZMQX-MHZLTWQESA-N
XLogP8.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.02
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11421214
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
CID 11143971
tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane
CID 101270903
(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640087
(1S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylic acid
CID 20640085
(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 135066684
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
methyl (3aR,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4,5,7a-hexahydroisoindole-5-carboxylate
CID 10950935
(6S,11R)-9-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-(4-methylphenyl)sulfonyl-11-prop-1-ynyl-2-azaspiro[5.5]undec-9-en-1-one
CID 135012281
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
tert-butyl-dimethyl-[(1R,6R)-6-tri(propan-2-yl)silyloxycyclohept-3-en-1-yl]oxysilane
CID 102052246

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane?
The IUPAC name of tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane (CID 11227146) is tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane is Cc1ccc(S(=O)(=O)N2C[C@@H](O[Si](C)(C)C(C)(C)C)CC=C2C2(O[Si](C(C)C)(C(C)C)C(C)C)CCC2)cc1.
What is the InChIKey of tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane?
The InChIKey is BAXXCJSIRZZMQX-MHZLTWQESA-N. The full InChI is InChI=1S/C31H55NO4SSi2/c1-23(2)39(24(3)4,25(5)6)36-31(20-13-21-31)29-19-16-27(35-38(11,12)30(8,9)10)22-32(29)37(33,34)28-17-14-26(7)15-18-28/h14-15,17-19,23-25,27H,13,16,20-22H2,1-12H3/t27-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane?
tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane has a molecular weight of 594.02 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane is sourced from PubChem (CID 11227146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).