(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine

C25H24ClN3O6 — CID 10006077

IUPAC(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine
SMILESO=[N+]([O-])c1cccc(CO[C@H]2CNCC[C@]2(OCc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H24ClN3O6/c26-21-9-7-20(8-10-21)25(35-17-19-4-2-6-23(14-19)29(32)33)11-12-27-15-24(25)34-16-18-3-1-5-22(13-18)28(30)31/h1-10,13-14,24,27H,11-12,15-17H2/t24-,25-/m0/s1
InChIKeyYYLAILLWAVQIAS-DQEYMECFSA-N
MW497.94 g/mol
LogP5.15
Rot. Bonds9

About (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine

(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine (PubChem CID 10006077) has the molecular formula C25H24ClN3O6 and a molecular weight of 497.94 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine
PubChem CID10006077
Molecular FormulaC25H24ClN3O6
Molecular Weight497.94 g/mol
Exact Mass497.14
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine
SMILESO=[N+]([O-])c1cccc(CO[C@H]2CNCC[C@]2(OCc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H24ClN3O6/c26-21-9-7-20(8-10-21)25(35-17-19-4-2-6-23(14-19)29(32)33)11-12-27-15-24(25)34-16-18-3-1-5-22(13-18)28(30)31/h1-10,13-14,24,27H,11-12,15-17H2/t24-,25-/m0/s1
InChIKeyYYLAILLWAVQIAS-DQEYMECFSA-N
XLogP5.15
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine (CID 10006077) is (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine is O=[N+]([O-])c1cccc(CO[C@H]2CNCC[C@]2(OCc2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc2)c1.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine?
The InChIKey is YYLAILLWAVQIAS-DQEYMECFSA-N. The full InChI is InChI=1S/C25H24ClN3O6/c26-21-9-7-20(8-10-21)25(35-17-19-4-2-6-23(14-19)29(32)33)11-12-27-15-24(25)34-16-18-3-1-5-22(13-18)28(30)31/h1-10,13-14,24,27H,11-12,15-17H2/t24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine?
(3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine has a molecular weight of 497.94 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)-3,4-bis[(3-nitrophenyl)methoxy]piperidine is sourced from PubChem (CID 10006077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).