2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde

C22H32N2O8Si — CID 87506469

IUPAC2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
SMILESCOc1cc(C(=O)N2C[C@H](C(=O)C=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H32N2O8Si/c1-22(2,3)33(6,7)32-13-15-8-14(18(26)12-25)11-23(15)21(27)16-9-19(30-4)20(31-5)10-17(16)24(28)29/h9-10,12,14-15H,8,11,13H2,1-7H3/t14-,15+/m1/s1
InChIKeyIYSGZXUWYMNBTF-CABCVRRESA-N
MW480.59 g/mol
LogP3.23
Rot. Bonds9

About 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde

2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde (PubChem CID 87506469) has the molecular formula C22H32N2O8Si and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
PubChem CID87506469
Molecular FormulaC22H32N2O8Si
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
SMILESCOc1cc(C(=O)N2C[C@H](C(=O)C=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H32N2O8Si/c1-22(2,3)33(6,7)32-13-15-8-14(18(26)12-25)11-23(15)21(27)16-9-19(30-4)20(31-5)10-17(16)24(28)29/h9-10,12,14-15H,8,11,13H2,1-7H3/t14-,15+/m1/s1
InChIKeyIYSGZXUWYMNBTF-CABCVRRESA-N
XLogP3.23
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde (CID 87506469) is 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde is COc1cc(C(=O)N2C[C@H](C(=O)C=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde?
The InChIKey is IYSGZXUWYMNBTF-CABCVRRESA-N. The full InChI is InChI=1S/C22H32N2O8Si/c1-22(2,3)33(6,7)32-13-15-8-14(18(26)12-25)11-23(15)21(27)16-9-19(30-4)20(31-5)10-17(16)24(28)29/h9-10,12,14-15H,8,11,13H2,1-7H3/t14-,15+/m1/s1.
What are the key properties of 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde?
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde has a molecular weight of 480.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 87506469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).