[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

C20H32N2O5Si — CID 90445207

IUPAC[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2C[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H32N2O5Si/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/h8-9,15-16,23H,10-12H2,1-7H3/t15-,16+/m0/s1
InChIKeyUQIYOAPDQOQSNL-JKSUJKDBSA-N
MW408.57 g/mol
LogP3.81
Rot. Bonds5

About [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (PubChem CID 90445207) has the molecular formula C20H32N2O5Si and a molecular weight of 408.57 g/mol. Its IUPAC name is [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
PubChem CID90445207
Molecular FormulaC20H32N2O5Si
Molecular Weight408.57 g/mol
Exact Mass408.21
IUPAC Name[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2C[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H32N2O5Si/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/h8-9,15-16,23H,10-12H2,1-7H3/t15-,16+/m0/s1
InChIKeyUQIYOAPDQOQSNL-JKSUJKDBSA-N
XLogP3.81
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.81
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,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The IUPAC name of [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (CID 90445207) is [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is Cc1cc(C(=O)N2C[C@H](O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The InChIKey is UQIYOAPDQOQSNL-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H32N2O5Si/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/h8-9,15-16,23H,10-12H2,1-7H3/t15-,16+/m0/s1.
What are the key properties of [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone has a molecular weight of 408.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 90445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).