N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide

C16H22N4O3 — CID 100850407

IUPACN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
SMILESO=C(CNc1ccccc1[N+](=O)[O-])N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C16H22N4O3/c21-16(11-17-12-5-1-2-7-15(12)20(22)23)18-13-8-10-19-9-4-3-6-14(13)19/h1-2,5,7,13-14,17H,3-4,6,8-11H2,(H,18,21)/t13-,14+/m1/s1
InChIKeyUDZKGOLTPJIMJU-KGLIPLIRSA-N
MW318.38 g/mol
LogP1.75
Rot. Bonds5

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

N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide (PubChem CID 100850407) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
PubChem CID100850407
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide
SMILESO=C(CNc1ccccc1[N+](=O)[O-])N[C@@H]1CCN2CCCC[C@@H]12
InChIInChI=1S/C16H22N4O3/c21-16(11-17-12-5-1-2-7-15(12)20(22)23)18-13-8-10-19-9-4-3-6-14(13)19/h1-2,5,7,13-14,17H,3-4,6,8-11H2,(H,18,21)/t13-,14+/m1/s1
InChIKeyUDZKGOLTPJIMJU-KGLIPLIRSA-N
XLogP1.75
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide?
The IUPAC name of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide (CID 100850407) is N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide.
What is the SMILES notation for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide?
The canonical SMILES for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide is O=C(CNc1ccccc1[N+](=O)[O-])N[C@@H]1CCN2CCCC[C@@H]12.
What is the InChIKey of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide?
The InChIKey is UDZKGOLTPJIMJU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-16(11-17-12-5-1-2-7-15(12)20(22)23)18-13-8-10-19-9-4-3-6-14(13)19/h1-2,5,7,13-14,17H,3-4,6,8-11H2,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide?
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide has a molecular weight of 318.38 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-2-(2-nitroanilino)acetamide is sourced from PubChem (CID 100850407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).