(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C21H24N2O3 — CID 68994127

IUPAC(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESO=[N+]([O-])c1cccc(COc2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)c1
InChIInChI=1S/C21H24N2O3/c24-23(25)19-6-3-4-16(14-19)15-26-20-10-7-17(8-11-20)21-12-9-18-5-1-2-13-22(18)21/h3-4,6-8,10-11,14,18,21H,1-2,5,9,12-13,15H2/t18-,21+/m1/s1
InChIKeyUXACCMBLFMZQEE-NQIIRXRSSA-N
MW352.43 g/mol
LogP4.86
Rot. Bonds5

About (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 68994127) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID68994127
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESO=[N+]([O-])c1cccc(COc2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)c1
InChIInChI=1S/C21H24N2O3/c24-23(25)19-6-3-4-16(14-19)15-26-20-10-7-17(8-11-20)21-12-9-18-5-1-2-13-22(18)21/h3-4,6-8,10-11,14,18,21H,1-2,5,9,12-13,15H2/t18-,21+/m1/s1
InChIKeyUXACCMBLFMZQEE-NQIIRXRSSA-N
XLogP4.86
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.86
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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Related Compounds

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CID 45265089
1-[[4-[(3-Nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
CID 45280872
1-[4-(4-Nitrobenzyl)oxybenzyl]pyrrolidine
CID 45280873
1-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280875
1-[[4-[(3-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280876
1-[4-(4-Nitrobenzyl)oxybenzyl]piperidine
CID 45280878
4-[[3-[(3-Nitrophenyl)methoxy]phenyl]methyl]morpholine
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CID 45280881

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 68994127) is (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is O=[N+]([O-])c1cccc(COc2ccc([C@@H]3CC[C@H]4CCCCN43)cc2)c1.
What is the InChIKey of (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is UXACCMBLFMZQEE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-23(25)19-6-3-4-16(14-19)15-26-20-10-7-17(8-11-20)21-12-9-18-5-1-2-13-22(18)21/h3-4,6-8,10-11,14,18,21H,1-2,5,9,12-13,15H2/t18-,21+/m1/s1.
What are the key properties of (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 352.43 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-[4-[(3-nitrophenyl)methoxy]phenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 68994127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).