[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone

C15H20N2O6 — CID 159200028

IUPAC[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H20N2O6/c1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18/h5,7,10-11,18-19H,3-4,6,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYCROOVPSCQRUHO-QWRGUYRKSA-N
MW324.33 g/mol
LogP0.87
Rot. Bonds4

About [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone

[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone (PubChem CID 159200028) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
PubChem CID159200028
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H20N2O6/c1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18/h5,7,10-11,18-19H,3-4,6,8H2,1-2H3/t10-,11-/m0/s1
InChIKeyYCROOVPSCQRUHO-QWRGUYRKSA-N
XLogP0.87
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 164715949
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
(4-hydroxy-5-methoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 11673777
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone;4-hydroxy-3-methoxybenzaldehyde;3-methoxy-4-methylbenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzoic acid;methyl (2S,4S)-4-hydroxy-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 160889144
(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 170364413
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidin-4-one
CID 157243365
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl 4-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoate
CID 156578607
[(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
(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone?
The IUPAC name of [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone (CID 159200028) is [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone is COc1cc(C(=O)N2CC[C@H](O)C[C@H]2CO)c([N+](=O)[O-])cc1C.
What is the InChIKey of [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone?
The InChIKey is YCROOVPSCQRUHO-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9-5-13(17(21)22)12(7-14(9)23-2)15(20)16-4-3-11(19)6-10(16)8-18/h5,7,10-11,18-19H,3-4,6,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone?
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone has a molecular weight of 324.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 159200028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).