(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one

C20H30N2O5Si — CID 71250205

IUPAC(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one
SMILESCc1cc(C(=O)N2CC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H30N2O5Si/c1-13-8-17(18(22(25)26)9-14(13)2)19(24)21-11-16(23)10-15(21)12-27-28(6,7)20(3,4)5/h8-9,15H,10-12H2,1-7H3/t15-/m0/s1
InChIKeyARSPLGUMIRMRPC-HNNXBMFYSA-N
MW406.56 g/mol
LogP4.02
Rot. Bonds5

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

(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one (PubChem CID 71250205) has the molecular formula C20H30N2O5Si and a molecular weight of 406.56 g/mol. Its IUPAC name is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one.

Molecular Properties

Compound Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one
PubChem CID71250205
Molecular FormulaC20H30N2O5Si
Molecular Weight406.56 g/mol
Exact Mass406.19
IUPAC Name(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one
SMILESCc1cc(C(=O)N2CC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H30N2O5Si/c1-13-8-17(18(22(25)26)9-14(13)2)19(24)21-11-16(23)10-15(21)12-27-28(6,7)20(3,4)5/h8-9,15H,10-12H2,1-7H3/t15-/m0/s1
InChIKeyARSPLGUMIRMRPC-HNNXBMFYSA-N
XLogP4.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
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 (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one?
The IUPAC name of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one (CID 71250205) is (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one.
What is the SMILES notation for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one?
The canonical SMILES for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one is Cc1cc(C(=O)N2CC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one?
The InChIKey is ARSPLGUMIRMRPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O5Si/c1-13-8-17(18(22(25)26)9-14(13)2)19(24)21-11-16(23)10-15(21)12-27-28(6,7)20(3,4)5/h8-9,15H,10-12H2,1-7H3/t15-/m0/s1.
What are the key properties of (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one?
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one has a molecular weight of 406.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)pyrrolidin-3-one is sourced from PubChem (CID 71250205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).