tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate

C32H38N2O6Si — CID 166022786

IUPACtert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](C[Si](C)(c1ccccc1)c1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H38N2O6Si/c1-32(2,3)40-31(36)33-21-11-12-26(33)22-27(39-30(35)24-17-19-25(20-18-24)34(37)38)23-41(4,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-10,13-20,26-27H,11-12,21-23H2,1-4H3/t26-,27-/m0/s1
InChIKeyIWPUEWOCHPZKNH-SVBPBHIXSA-N
MW574.75 g/mol
LogP5.80
Rot. Bonds9

About tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate (PubChem CID 166022786) has the molecular formula C32H38N2O6Si and a molecular weight of 574.75 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate
PubChem CID166022786
Molecular FormulaC32H38N2O6Si
Molecular Weight574.75 g/mol
Exact Mass574.25
IUPAC Nametert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](C[Si](C)(c1ccccc1)c1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C32H38N2O6Si/c1-32(2,3)40-31(36)33-21-11-12-26(33)22-27(39-30(35)24-17-19-25(20-18-24)34(37)38)23-41(4,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-10,13-20,26-27H,11-12,21-23H2,1-4H3/t26-,27-/m0/s1
InChIKeyIWPUEWOCHPZKNH-SVBPBHIXSA-N
XLogP5.80
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[3-(4-nitrobenzoyl)oxy-3-phenylbutyl]pyrrolidine-1-carboxylate
CID 142507280
[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate
CID 148756420
tert-butyl (2S)-2-[(1S)-1-hydroxy-2-[methyl(diphenyl)silyl]ethyl]piperidine-1-carboxylate
CID 166022734
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172835
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R)-2-[(4-nitrophenoxy)carbonyloxymethyl]piperidine-1-carboxylate
CID 146225322
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
magnesium;tert-butyl (2S)-2-[3-hydroxy-4-[methyl(diphenyl)silyl]butyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3-oxopropyl)pyrrolidine-1-carboxylate;methane;methanidyl-methyl-diphenylsilane;chloride
CID 167673905
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97173308
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate (CID 166022786) is tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C[C@@H](C[Si](C)(c1ccccc1)c1ccccc1)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is IWPUEWOCHPZKNH-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H38N2O6Si/c1-32(2,3)40-31(36)33-21-11-12-26(33)22-27(39-30(35)24-17-19-25(20-18-24)34(37)38)23-41(4,28-13-7-5-8-14-28)29-15-9-6-10-16-29/h5-10,13-20,26-27H,11-12,21-23H2,1-4H3/t26-,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 574.75 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-3-[methyl(diphenyl)silyl]-2-(4-nitrobenzoyl)oxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).