(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine

C18H20N2O3 — CID 54167138

IUPAC(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine
SMILESCN1CC[C@@H](Oc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2O3/c1-19-11-10-18(17(13-19)14-6-3-2-4-7-14)23-16-9-5-8-15(12-16)20(21)22/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m1/s1
InChIKeyOSLDOEXVXYJGFP-QZTJIDSGSA-N
MW312.37 g/mol
LogP3.46
Rot. Bonds4

About (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine

(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine (PubChem CID 54167138) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine
PubChem CID54167138
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine
SMILESCN1CC[C@@H](Oc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C18H20N2O3/c1-19-11-10-18(17(13-19)14-6-3-2-4-7-14)23-16-9-5-8-15(12-16)20(21)22/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m1/s1
InChIKeyOSLDOEXVXYJGFP-QZTJIDSGSA-N
XLogP3.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine?
The IUPAC name of (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine (CID 54167138) is (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine.
What is the SMILES notation for (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine?
The canonical SMILES for (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine is CN1CC[C@@H](Oc2cccc([N+](=O)[O-])c2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine?
The InChIKey is OSLDOEXVXYJGFP-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-19-11-10-18(17(13-19)14-6-3-2-4-7-14)23-16-9-5-8-15(12-16)20(21)22/h2-9,12,17-18H,10-11,13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine?
(3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine has a molecular weight of 312.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-(3-nitrophenoxy)-3-phenylpiperidine is sourced from PubChem (CID 54167138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).