N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide

C16H21N3O3 — CID 94869816

IUPACN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C16H21N3O3/c20-16(11-12-4-6-13(7-5-12)19(21)22)17-14-8-10-18-9-2-1-3-15(14)18/h4-7,14-15H,1-3,8-11H2,(H,17,20)/t14-,15-/m0/s1
InChIKeyZCLZHUCGMCWEDK-GJZGRUSLSA-N
MW303.36 g/mol
LogP1.88
Rot. Bonds4

About N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide

N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 94869816) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
PubChem CID94869816
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C16H21N3O3/c20-16(11-12-4-6-13(7-5-12)19(21)22)17-14-8-10-18-9-2-1-3-15(14)18/h4-7,14-15H,1-3,8-11H2,(H,17,20)/t14-,15-/m0/s1
InChIKeyZCLZHUCGMCWEDK-GJZGRUSLSA-N
XLogP1.88
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

2-(4-aminophenyl)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide;dihydrochloride
CID 119857974
N-methyl-2-(4-nitrophenyl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 14632710
N-methyl-2-(4-nitrophenyl)-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878015
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
CID 100850407
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-bromoacetamide
CID 63680826
2-(3,4-dichlorophenyl)-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide
CID 18930457
N-[(3-nitrophenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694227
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
2-(4-nitrophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413628
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide (CID 94869816) is N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide is O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is ZCLZHUCGMCWEDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-16(11-12-4-6-13(7-5-12)19(21)22)17-14-8-10-18-9-2-1-3-15(14)18/h4-7,14-15H,1-3,8-11H2,(H,17,20)/t14-,15-/m0/s1.
What are the key properties of N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide?
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 303.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 94869816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).