(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one

C21H32N2O6Si — CID 157243365

IUPAC(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
SMILESCOc1cc(C(=O)N2CCC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H32N2O6Si/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4/h10,12,15H,8-9,11,13H2,1-7H3/t15-/m0/s1
InChIKeyXUKLOHWFYLPFKJ-HNNXBMFYSA-N
MW436.58 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one

(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one (PubChem CID 157243365) has the molecular formula C21H32N2O6Si and a molecular weight of 436.58 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
PubChem CID157243365
Molecular FormulaC21H32N2O6Si
Molecular Weight436.58 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
SMILESCOc1cc(C(=O)N2CCC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C21H32N2O6Si/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4/h10,12,15H,8-9,11,13H2,1-7H3/t15-/m0/s1
InChIKeyXUKLOHWFYLPFKJ-HNNXBMFYSA-N
XLogP4.11
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
(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
(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 164970418
[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
CID 140882285
5-[(2S)-1-(2-amino-5-methoxy-4-methylbenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-dimethylpyrimidine-2,4-dione;5-[(6S)-1-(2-amino-5-methoxy-4-methylbenzoyl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-dimethylpyrimidine-2,4-dione;5-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-dimethylpyrimidine-2,4-dione;5-[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 160597586
[4-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone;[4-[5-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 158105534
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one;[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-5-methoxy-2-nitrobenzaldehyde;bis(5-methoxy-4-methyl-2-nitrobenzaldehyde);5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4R)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 165100435
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 151443096
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-thiophen-3-yl-3,6-dihydro-2H-pyridin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 160564838
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
CID 87506469
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethyl-2-nitrobenzoyl)-2,3-dihydropyrrol-4-yl] trifluoromethanesulfonate
CID 89403367
methyl 4-[(2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]oxybutanoate
CID 140774933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one?
The IUPAC name of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one (CID 157243365) is (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one.
What is the SMILES notation for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one?
The canonical SMILES for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one is COc1cc(C(=O)N2CCC(=O)C[C@H]2CO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one?
The InChIKey is XUKLOHWFYLPFKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H32N2O6Si/c1-14-10-18(23(26)27)17(12-19(14)28-5)20(25)22-9-8-16(24)11-15(22)13-29-30(6,7)21(2,3)4/h10,12,15H,8-9,11,13H2,1-7H3/t15-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one?
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one has a molecular weight of 436.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one is sourced from PubChem (CID 157243365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).