[(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

C35H44N2O7Si — CID 46178143

IUPAC[(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
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CCN21
InChIInChI=1S/C35H44N2O7Si/c1-35(2,3)45(4,5)43-24-29-32(41-22-25-12-8-6-9-13-25)33(42-23-26-14-10-7-11-15-26)31-30(20-21-36(29)31)44-34(38)27-16-18-28(19-17-27)37(39)40/h6-19,29-33H,20-24H2,1-5H3/t29-,30+,31-,32-,33-/m1/s1
InChIKeyPSPDRWBOYDRXJV-CVCQUZQZSA-N
MW632.83 g/mol
LogP6.77
Rot. Bonds12

About [(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

[(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 (PubChem CID 46178143) has the molecular formula C35H44N2O7Si and a molecular weight of 632.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46178143
Molecular FormulaC35H44N2O7Si
Molecular Weight632.83 g/mol
Exact Mass632.29
IUPAC Name[(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
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CCN21
InChIInChI=1S/C35H44N2O7Si/c1-35(2,3)45(4,5)43-24-29-32(41-22-25-12-8-6-9-13-25)33(42-23-26-14-10-7-11-15-26)31-30(20-21-36(29)31)44-34(38)27-16-18-28(19-17-27)37(39)40/h6-19,29-33H,20-24H2,1-5H3/t29-,30+,31-,32-,33-/m1/s1
InChIKeyPSPDRWBOYDRXJV-CVCQUZQZSA-N
XLogP6.77
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(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 with MolForge

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Related Compounds

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CID 22806753
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
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(4-nitrophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 12806999
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
6-(4-nitrobenzoyl)oxy-1-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylic acid
CID 141283586
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
CID 143964092
[(3R,4S)-1-benzyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 68917211
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
benzyl (1R,4R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 162785994
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
tert-butyl (2R,3S)-3-benzoyloxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 56989727

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]2[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CCN21.
What is the InChIKey of [(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?
The InChIKey is PSPDRWBOYDRXJV-CVCQUZQZSA-N. The full InChI is InChI=1S/C35H44N2O7Si/c1-35(2,3)45(4,5)43-24-29-32(41-22-25-12-8-6-9-13-25)33(42-23-26-14-10-7-11-15-26)31-30(20-21-36(29)31)44-34(38)27-16-18-28(19-17-27)37(39)40/h6-19,29-33H,20-24H2,1-5H3/t29-,30+,31-,32-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 632.83 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 46178143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).