2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane

C25H33NO2Si — CID 10692794

IUPAC2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-29(2,3)17-16-26-24(20-27-18-22-10-6-4-7-11-22)14-15-25(26)21-28-19-23-12-8-5-9-13-23/h4-13,24-25H,14-15,18-21H2,1-3H3/t24-,25-/m1/s1
InChIKeyIHDCCIBDAWQLKS-JWQCQUIFSA-N
MW407.63 g/mol
LogP5.09
Rot. Bonds8

About 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane

2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane (PubChem CID 10692794) has the molecular formula C25H33NO2Si and a molecular weight of 407.63 g/mol. Its IUPAC name is 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane
PubChem CID10692794
Molecular FormulaC25H33NO2Si
Molecular Weight407.63 g/mol
Exact Mass407.23
IUPAC Name2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane
SMILESC[Si](C)(C)C#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1
InChIInChI=1S/C25H33NO2Si/c1-29(2,3)17-16-26-24(20-27-18-22-10-6-4-7-11-22)14-15-25(26)21-28-19-23-12-8-5-9-13-23/h4-13,24-25H,14-15,18-21H2,1-3H3/t24-,25-/m1/s1
InChIKeyIHDCCIBDAWQLKS-JWQCQUIFSA-N
XLogP5.09
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2R,4R,5R)-3-benzyl-4-(phenylmethoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]prop-1-ynyl-tri(propan-2-yl)silane
CID 162412727
(2S,4S,5R)-3,4-dimethyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazolidine
CID 13068826
Benzyl 4,4-dimethyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 46945129
1-Benzyl-2-(phenylmethoxymethyl)pyrrolidine
CID 102006711
(2S,4S)-4-fluoro-1-methyl-2-[[(Z)-4-phenylmethoxybut-2-enoxy]methyl]pyrrolidine
CID 58778459
Tert-butyl-[4-fluoro-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]oxy-dimethylsilane
CID 171837871
(2s,4s,5s)-3,4-Dimethyl-5-phenyl-2-phenylethynyl-1,3-oxazolidine
CID 929245
(2S)-2-(methoxymethyl)-1-[(3E)-3-methyl-5-phenylmethoxypenta-1,3-dien-2-yl]pyrrolidine
CID 10979542
(2S)-1-[(3E)-5-methoxy-3-methylpenta-1,3-dien-2-yl]-2-(phenylmethoxymethyl)pyrrolidine
CID 11141154
(2S)-2-(phenylmethoxymethyl)-1-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolidine
CID 11144002
(2R,4R,5R)-3,4-dimethyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazolidine
CID 11471488
(2R,4R,5S)-3,4-dimethyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazolidine
CID 13068827

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane (CID 10692794) is 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane is C[Si](C)(C)C#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1.
What is the InChIKey of 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane?
The InChIKey is IHDCCIBDAWQLKS-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H33NO2Si/c1-29(2,3)17-16-26-24(20-27-18-22-10-6-4-7-11-22)14-15-25(26)21-28-19-23-12-8-5-9-13-23/h4-13,24-25H,14-15,18-21H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane?
2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane has a molecular weight of 407.63 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-2,5-bis(phenylmethoxymethyl)pyrrolidin-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 10692794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).