[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate

C27H32N2O4Si2 — CID 148756420

IUPAC[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate
SMILESC[Si](C[C@H](C[C@@]1([SiH3])CCCN1)OC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O4Si2/c1-35(24-9-4-2-5-10-24,25-11-6-3-7-12-25)20-23(19-27(34)17-8-18-28-27)33-26(30)21-13-15-22(16-14-21)29(31)32/h2-7,9-16,23,28H,8,17-20H2,1,34H3/t23-,27-/m0/s1
InChIKeyOFRURFZUVZIXQU-HOFKKMOUSA-N
MW504.74 g/mol
LogP2.85
Rot. Bonds9

About [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate

[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate (PubChem CID 148756420) has the molecular formula C27H32N2O4Si2 and a molecular weight of 504.74 g/mol. Its IUPAC name is [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate
PubChem CID148756420
Molecular FormulaC27H32N2O4Si2
Molecular Weight504.74 g/mol
Exact Mass504.19
IUPAC Name[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate
SMILESC[Si](C[C@H](C[C@@]1([SiH3])CCCN1)OC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H32N2O4Si2/c1-35(24-9-4-2-5-10-24,25-11-6-3-7-12-25)20-23(19-27(34)17-8-18-28-27)33-26(30)21-13-15-22(16-14-21)29(31)32/h2-7,9-16,23,28H,8,17-20H2,1,34H3/t23-,27-/m0/s1
InChIKeyOFRURFZUVZIXQU-HOFKKMOUSA-N
XLogP2.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.74
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate (CID 148756420) is [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate is C[Si](C[C@H](C[C@@]1([SiH3])CCCN1)OC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate?
The InChIKey is OFRURFZUVZIXQU-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H32N2O4Si2/c1-35(24-9-4-2-5-10-24,25-11-6-3-7-12-25)20-23(19-27(34)17-8-18-28-27)33-26(30)21-13-15-22(16-14-21)29(31)32/h2-7,9-16,23,28H,8,17-20H2,1,34H3/t23-,27-/m0/s1.
What are the key properties of [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate?
[(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate has a molecular weight of 504.74 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[methyl(diphenyl)silyl]-3-[(2S)-2-silylpyrrolidin-2-yl]propan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 148756420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).