[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane

C24H34N2O3Si — CID 68917211

IUPAC[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O3Si/c1-24(2,3)30(4,5)29-18-21-16-25(15-19-9-7-6-8-10-19)17-23(21)20-11-13-22(14-12-20)26(27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1
InChIKeyBLFFJAWWWYWEJP-FYYLOGMGSA-N
MW426.63 g/mol
LogP5.83
Rot. Bonds7

About [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane

[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 68917211) has the molecular formula C24H34N2O3Si and a molecular weight of 426.63 g/mol. Its IUPAC name is [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID68917211
Molecular FormulaC24H34N2O3Si
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC Name[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H34N2O3Si/c1-24(2,3)30(4,5)29-18-21-16-25(15-19-9-7-6-8-10-19)17-23(21)20-11-13-22(14-12-20)26(27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1
InChIKeyBLFFJAWWWYWEJP-FYYLOGMGSA-N
XLogP5.83
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-1-benzyl-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68909864
tert-butyl-[(1,4-dibenzylpyrrolidin-3-yl)methoxy]-dimethylsilane
CID 69177639
(3S,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 51387259
[(2S,6S)-4-benzyl-6-[(2-nitrophenoxy)methyl]morpholin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 140800838
1,4-dibenzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazin-2-one
CID 123771378
[(3R,4R)-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769358
[(3R,4R)-1-[2-(4-nitrophenyl)ethyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760160
N-cyclohexyl-2-methyl-N-[[1-[(4-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]propanamide
CID 42870167
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
[(1S,5R,6R,7R,8R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7-bis(phenylmethoxy)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-nitrobenzoate
CID 46178143
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane (CID 68917211) is [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is BLFFJAWWWYWEJP-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H34N2O3Si/c1-24(2,3)30(4,5)29-18-21-16-25(15-19-9-7-6-8-10-19)17-23(21)20-11-13-22(14-12-20)26(27)28/h6-14,21,23H,15-18H2,1-5H3/t21-,23-/m1/s1.
What are the key properties of [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane?
[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 426.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 68917211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).