3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide

C16H21N3O4 — CID 97213879

IUPAC3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCN1CCO[C@@H]2CCC[C@@H]21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c20-16(17-12-3-1-4-13(11-12)19(21)22)7-8-18-9-10-23-15-6-2-5-14(15)18/h1,3-4,11,14-15H,2,5-10H2,(H,17,20)/t14-,15+/m0/s1
InChIKeyZCQHQSSGEPUYTB-LSDHHAIUSA-N
MW319.36 g/mol
LogP2.18
Rot. Bonds5

About 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide

3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide (PubChem CID 97213879) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
PubChem CID97213879
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
SMILESO=C(CCN1CCO[C@@H]2CCC[C@@H]21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4/c20-16(17-12-3-1-4-13(11-12)19(21)22)7-8-18-9-10-23-15-6-2-5-14(15)18/h1,3-4,11,14-15H,2,5-10H2,(H,17,20)/t14-,15+/m0/s1
InChIKeyZCQHQSSGEPUYTB-LSDHHAIUSA-N
XLogP2.18
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
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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Related Compounds

3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(2,6-dichlorophenyl)propanamide
CID 96549635
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
1-[3-(3-nitroanilino)-3-oxopropyl]-N-phenylpiperidine-4-carboxamide
CID 46685685
3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-fluorophenyl)propanamide
CID 100905129
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 95899812
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
N-(3-nitrophenyl)-2-piperidin-1-ylacetamide
CID 687323
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(3-nitrophenyl)propanamide
CID 18192866
2-(2-ethylpiperidin-1-yl)-N-(3-nitrophenyl)acetamide
CID 171704776
2-(hydroxymethyl)-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 79831809

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide (CID 97213879) is 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide is O=C(CCN1CCO[C@@H]2CCC[C@@H]21)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide?
The InChIKey is ZCQHQSSGEPUYTB-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-16(17-12-3-1-4-13(11-12)19(21)22)7-8-18-9-10-23-15-6-2-5-14(15)18/h1,3-4,11,14-15H,2,5-10H2,(H,17,20)/t14-,15+/m0/s1.
What are the key properties of 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide?
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide has a molecular weight of 319.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 97213879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).