(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone

C18H19N3O4 — CID 40657752

IUPAC(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
SMILESO=C([C@@H](Oc1cccnc1[N+](=O)[O-])c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H19N3O4/c22-18(20-12-5-2-6-13-20)16(14-8-3-1-4-9-14)25-15-10-7-11-19-17(15)21(23)24/h1,3-4,7-11,16H,2,5-6,12-13H2/t16-/m0/s1
InChIKeyKLFGBFAENMWXOC-INIZCTEOSA-N
MW341.37 g/mol
LogP3.12
Rot. Bonds5

About (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone

(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 40657752) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
PubChem CID40657752
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
SMILESO=C([C@@H](Oc1cccnc1[N+](=O)[O-])c1ccccc1)N1CCCCC1
InChIInChI=1S/C18H19N3O4/c22-18(20-12-5-2-6-13-20)16(14-8-3-1-4-9-14)25-15-10-7-11-19-17(15)21(23)24/h1,3-4,7-11,16H,2,5-6,12-13H2/t16-/m0/s1
InChIKeyKLFGBFAENMWXOC-INIZCTEOSA-N
XLogP3.12
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-morpholin-4-yl-2-[(2-nitro-3-pyridinyl)oxy]-2-phenylethanone
CID 40657737
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
(2R)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 40520630
(2S)-2-naphthalen-1-yloxy-2-phenyl-1-piperidin-1-ylethanone
CID 7697331
2-[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethoxy]benzamide
CID 8001851
1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27027721
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 42915347
(2S)-2-[(3-nitro-2-pyridinyl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 94820256
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] pyridine-2-carboxylate
CID 9412619
(2R)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700726
(2S)-2-(4-bromo-2-chlorophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7700724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone?
The IUPAC name of (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone (CID 40657752) is (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone.
What is the SMILES notation for (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone?
The canonical SMILES for (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone is O=C([C@@H](Oc1cccnc1[N+](=O)[O-])c1ccccc1)N1CCCCC1.
What is the InChIKey of (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone?
The InChIKey is KLFGBFAENMWXOC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(20-12-5-2-6-13-20)16(14-8-3-1-4-9-14)25-15-10-7-11-19-17(15)21(23)24/h1,3-4,7-11,16H,2,5-6,12-13H2/t16-/m0/s1.
What are the key properties of (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone?
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 341.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 40657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).