(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C31H45NO2SSi — CID 46177944

IUPAC(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN1)[C@H](O)C2
InChIInChI=1S/C31H45NO2SSi/c1-29(2,3)36(26-12-8-6-9-13-26,27-14-10-7-11-15-27)34-25-19-24(32-20-25)21-35-22-31-17-16-23(18-28(31)33)30(31,4)5/h6-15,23-25,28,32-33H,16-22H2,1-5H3/t23-,24+,25-,28-,31-/m1/s1
InChIKeyMJKCNKKCGGQOHK-IULKIAJKSA-N
MW523.86 g/mol
LogP5.21
Rot. Bonds8

About (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 46177944) has the molecular formula C31H45NO2SSi and a molecular weight of 523.86 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID46177944
Molecular FormulaC31H45NO2SSi
Molecular Weight523.86 g/mol
Exact Mass523.29
IUPAC Name(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN1)[C@H](O)C2
InChIInChI=1S/C31H45NO2SSi/c1-29(2,3)36(26-12-8-6-9-13-26,27-14-10-7-11-15-27)34-25-19-24(32-20-25)21-35-22-31-17-16-23(18-28(31)33)30(31,4)5/h6-15,23-25,28,32-33H,16-22H2,1-5H3/t23-,24+,25-,28-,31-/m1/s1
InChIKeyMJKCNKKCGGQOHK-IULKIAJKSA-N
XLogP5.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.86
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 46177942
[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
2-[[(2R,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methyl]benzoic acid
CID 174143265
4-[tert-butyl(diphenyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 71317354
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl-methyl-phenylselanium chloride
CID 11057487
tert-butyl-(3-butylcyclohexyl)oxy-diphenylsilane
CID 58800360
(1R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclopent-2-en-1-ol
CID 11739262

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 46177944) is (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(CSC[C@@H]1C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN1)[C@H](O)C2.
What is the InChIKey of (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is MJKCNKKCGGQOHK-IULKIAJKSA-N. The full InChI is InChI=1S/C31H45NO2SSi/c1-29(2,3)36(26-12-8-6-9-13-26,27-14-10-7-11-15-27)34-25-19-24(32-20-25)21-35-22-31-17-16-23(18-28(31)33)30(31,4)5/h6-15,23-25,28,32-33H,16-22H2,1-5H3/t23-,24+,25-,28-,31-/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 523.86 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxypyrrolidin-2-yl]methylsulfanylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 46177944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).