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

C21H34N2O5Si — CID 159651191

IUPAC[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H34N2O5Si/c1-14-10-18(19(23(26)27)11-15(14)2)20(25)22-9-8-17(12-16(22)13-24)28-29(6,7)21(3,4)5/h10-11,16-17,24H,8-9,12-13H2,1-7H3/t16-,17+/m0/s1
InChIKeyJNQWIHIWNABWQT-DLBZAZTESA-N
MW422.60 g/mol
LogP4.20
Rot. Bonds5

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

[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (PubChem CID 159651191) has the molecular formula C21H34N2O5Si and a molecular weight of 422.60 g/mol. Its IUPAC name is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
PubChem CID159651191
Molecular FormulaC21H34N2O5Si
Molecular Weight422.60 g/mol
Exact Mass422.22
IUPAC Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H34N2O5Si/c1-14-10-18(19(23(26)27)11-15(14)2)20(25)22-9-8-17(12-16(22)13-24)28-29(6,7)21(3,4)5/h10-11,16-17,24H,8-9,12-13H2,1-7H3/t16-,17+/m0/s1
InChIKeyJNQWIHIWNABWQT-DLBZAZTESA-N
XLogP4.20
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.20
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 [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-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 [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone (CID 159651191) is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is Cc1cc(C(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
The InChIKey is JNQWIHIWNABWQT-DLBZAZTESA-N. The full InChI is InChI=1S/C21H34N2O5Si/c1-14-10-18(19(23(26)27)11-15(14)2)20(25)22-9-8-17(12-16(22)13-24)28-29(6,7)21(3,4)5/h10-11,16-17,24H,8-9,12-13H2,1-7H3/t16-,17+/m0/s1.
What are the key properties of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone?
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone has a molecular weight of 422.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidin-1-yl]-(4,5-dimethyl-2-nitrophenyl)methanone is sourced from PubChem (CID 159651191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).