[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone

C23H38N2O7Si — CID 164715949

IUPAC[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H38N2O7Si/c1-14(2)33(15(3)4,16(5)6)32-22-12-20(25(29)30)19(11-21(22)31-7)23(28)24-9-8-18(27)10-17(24)13-26/h11-12,14-18,26-27H,8-10,13H2,1-7H3/t17-,18+/m0/s1
InChIKeyYAUARPKBGBBAJE-ZWKOTPCHSA-N
MW482.65 g/mol
LogP4.12
Rot. Bonds9

About [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone

[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone (PubChem CID 164715949) has the molecular formula C23H38N2O7Si and a molecular weight of 482.65 g/mol. Its IUPAC name is [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
PubChem CID164715949
Molecular FormulaC23H38N2O7Si
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Name[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C23H38N2O7Si/c1-14(2)33(15(3)4,16(5)6)32-22-12-20(25(29)30)19(11-21(22)31-7)23(28)24-9-8-18(27)10-17(24)13-26/h11-12,14-18,26-27H,8-10,13H2,1-7H3/t17-,18+/m0/s1
InChIKeyYAUARPKBGBBAJE-ZWKOTPCHSA-N
XLogP4.12
TPSA122.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 151443096
(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 170364413
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
CID 165029401
methane;methanol;methyl 4-[4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate;propane
CID 145325726
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
N-(1-hydroxypropan-2-yl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 104553488
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
CID 87506469

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?
The IUPAC name of [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone (CID 164715949) is [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone.
What is the SMILES notation for [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?
The canonical SMILES for [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone is COc1cc(C(=O)N2CC[C@@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?
The InChIKey is YAUARPKBGBBAJE-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H38N2O7Si/c1-14(2)33(15(3)4,16(5)6)32-22-12-20(25(29)30)19(11-21(22)31-7)23(28)24-9-8-18(27)10-17(24)13-26/h11-12,14-18,26-27H,8-10,13H2,1-7H3/t17-,18+/m0/s1.
What are the key properties of [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone?
[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone has a molecular weight of 482.65 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone is sourced from PubChem (CID 164715949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).