(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one

C14H18N2O6 — CID 674181

IUPAC(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H18N2O6/c1-20-10-6-8(7-11(21-2)14(10)22-3)13-9(16(18)19)4-5-12(17)15-13/h6-7,9,13H,4-5H2,1-3H3,(H,15,17)/t9-,13-/m1/s1
InChIKeyFAEBZOJHRLNECM-NOZJJQNGSA-N
MW310.31 g/mol
LogP1.31
Rot. Bonds5

About (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one

(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one (PubChem CID 674181) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
PubChem CID674181
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C14H18N2O6/c1-20-10-6-8(7-11(21-2)14(10)22-3)13-9(16(18)19)4-5-12(17)15-13/h6-7,9,13H,4-5H2,1-3H3,(H,15,17)/t9-,13-/m1/s1
InChIKeyFAEBZOJHRLNECM-NOZJJQNGSA-N
XLogP1.31
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
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

(5R,6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-nitropiperidin-2-one
CID 703180
(5S,6S)-6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one
CID 1044923
6-(3,4-dimethylphenyl)-5-nitropiperidin-2-one
CID 54446205
methyl 4-[(2S,3S)-3-nitro-6-oxopiperidin-2-yl]benzoate
CID 711596
6-(3-bromo-4-ethylphenyl)-5-nitropiperidin-2-one
CID 22106503
(5S,6R)-5-nitro-6-(2-propan-2-yloxyphenyl)piperidin-2-one
CID 705361
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
(5S,6R)-6-naphthalen-1-yl-5-nitropiperidin-2-one
CID 712476
2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
CID 154121584
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
(5S,6S)-5-nitro-6-(2-phenylmethoxyphenyl)piperidin-2-one
CID 705369

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one (CID 674181) is (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one is COc1cc([C@H]2NC(=O)CC[C@H]2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
The InChIKey is FAEBZOJHRLNECM-NOZJJQNGSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-20-10-6-8(7-11(21-2)14(10)22-3)13-9(16(18)19)4-5-12(17)15-13/h6-7,9,13H,4-5H2,1-3H3,(H,15,17)/t9-,13-/m1/s1.
What are the key properties of (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one?
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one has a molecular weight of 310.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).