[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone

C16H17F3N2O4 — CID 154866910

IUPAC[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone
SMILESCOc1c(C(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N2O4/c1-25-13-11(5-2-6-12(13)21(23)24)14(22)20-8-10-4-3-7-15(10,9-20)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3/t10-,15-/m0/s1
InChIKeyAGRZUPXOVSZYLK-BONVTDFDSA-N
MW358.32 g/mol
LogP3.41
Rot. Bonds3

About [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone

[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone (PubChem CID 154866910) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone
PubChem CID154866910
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone
SMILESCOc1c(C(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17F3N2O4/c1-25-13-11(5-2-6-12(13)21(23)24)14(22)20-8-10-4-3-7-15(10,9-20)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3/t10-,15-/m0/s1
InChIKeyAGRZUPXOVSZYLK-BONVTDFDSA-N
XLogP3.41
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.41
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'}

Analyze [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone with MolForge

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Related Compounds

[3-(bromomethyl)azetidin-1-yl]-(2-methoxy-3-nitrophenyl)methanone
CID 112745337
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
(3-hydroxypyrrolidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
CID 62918267
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-methoxy-3-nitrobenzamide
CID 114630935
(3aS,6aR)-2-(5-ethoxy-4-methoxy-2-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682237
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(3aR,6aR)-5-(3-fluoro-2-methoxybenzoyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118603
N'-hydroxy-2-methoxy-3-nitrobenzenecarboximidamide
CID 134574788
[(3R)-3-aminopyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 81469493
(3-aminopiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119377680
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
CID 20825299

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone?
The IUPAC name of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone (CID 154866910) is [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone?
The canonical SMILES for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone is COc1c(C(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)cccc1[N+](=O)[O-].
What is the InChIKey of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone?
The InChIKey is AGRZUPXOVSZYLK-BONVTDFDSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-25-13-11(5-2-6-12(13)21(23)24)14(22)20-8-10-4-3-7-15(10,9-20)16(17,18)19/h2,5-6,10H,3-4,7-9H2,1H3/t10-,15-/m0/s1.
What are the key properties of [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone?
[(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone has a molecular weight of 358.32 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-3a-(trifluoromethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(2-methoxy-3-nitrophenyl)methanone is sourced from PubChem (CID 154866910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).