[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane

C22H37NO3Si — CID 135013431

IUPAC[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1
InChIInChI=1S/C22H37NO3Si/c1-17-24-16-20(26-27(5,6)22(2,3)4)21(25-17)19-13-10-14-23(19)15-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3/t17-,19+,20+,21+/m0/s1
InChIKeyMNCIMYSOKJLYTJ-OYNPSCLESA-N
MW391.63 g/mol
LogP4.80
Rot. Bonds5

About [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane

[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 135013431) has the molecular formula C22H37NO3Si and a molecular weight of 391.63 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID135013431
Molecular FormulaC22H37NO3Si
Molecular Weight391.63 g/mol
Exact Mass391.25
IUPAC Name[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1
InChIInChI=1S/C22H37NO3Si/c1-17-24-16-20(26-27(5,6)22(2,3)4)21(25-17)19-13-10-14-23(19)15-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3/t17-,19+,20+,21+/m0/s1
InChIKeyMNCIMYSOKJLYTJ-OYNPSCLESA-N
XLogP4.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 54.80
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

[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3R,5S)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-5-yl]-trimethylsilane
CID 11419876
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-yn-1-amine
CID 66573043
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
[(3S,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxazinan-4-yl]oxy-tert-butyl-dimethylsilane
CID 134836020
2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-azabicyclo[2.2.1]hept-5-ene
CID 134926087
CID 134973999
CID 134973999
[(3S,5R)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 134974050

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane (CID 135013431) is [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane is C[C@H]1OC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H]2CCCN2Cc2ccccc2)O1.
What is the InChIKey of [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MNCIMYSOKJLYTJ-OYNPSCLESA-N. The full InChI is InChI=1S/C22H37NO3Si/c1-17-24-16-20(26-27(5,6)22(2,3)4)21(25-17)19-13-10-14-23(19)15-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,10,13-16H2,1-6H3/t17-,19+,20+,21+/m0/s1.
What are the key properties of [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane?
[(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 391.63 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-[(2R)-1-benzylpyrrolidin-2-yl]-2-methyl-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135013431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).