[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

C20H32N2O5Si — CID 157336074

IUPAC[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H32N2O5Si/c1-13-10-15(16(22(25)26)11-14(13)2)19(24)21-9-8-18(17(21)12-23)27-28(6,7)20(3,4)5/h10-11,17-18,23H,8-9,12H2,1-7H3/t17-,18+/m1/s1
InChIKeyGZSVBKKBYVOPKM-MSOLQXFVSA-N
MW408.57 g/mol
LogP3.81
Rot. Bonds5

About [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone

[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (PubChem CID 157336074) has the molecular formula C20H32N2O5Si and a molecular weight of 408.57 g/mol. Its IUPAC name is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
PubChem CID157336074
Molecular FormulaC20H32N2O5Si
Molecular Weight408.57 g/mol
Exact Mass408.21
IUPAC Name[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H32N2O5Si/c1-13-10-15(16(22(25)26)11-14(13)2)19(24)21-9-8-18(17(21)12-23)27-28(6,7)20(3,4)5/h10-11,17-18,23H,8-9,12H2,1-7H3/t17-,18+/m1/s1
InChIKeyGZSVBKKBYVOPKM-MSOLQXFVSA-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'}

Analyze [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The IUPAC name of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (CID 157336074) is [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is Cc1cc(C(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The InChIKey is GZSVBKKBYVOPKM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N2O5Si/c1-13-10-15(16(22(25)26)11-14(13)2)19(24)21-9-8-18(17(21)12-23)27-28(6,7)20(3,4)5/h10-11,17-18,23H,8-9,12H2,1-7H3/t17-,18+/m1/s1.
What are the key properties of [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-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 [(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)pyrrolidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 157336074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).