[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H17F2NO4 — CID 6597612

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H17F2NO4/c18-17(19)24-14-4-2-1-3-13(14)20-15(21)9-23-16(22)12-8-10-5-6-11(12)7-10/h1-6,10-12,17H,7-9H2,(H,20,21)/t10-,11+,12+/m1/s1
InChIKeyJBAWAEXUNQUUHL-WOPDTQHZSA-N
MW337.32 g/mol
LogP2.98
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 6597612) has the molecular formula C17H17F2NO4 and a molecular weight of 337.32 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID6597612
Molecular FormulaC17H17F2NO4
Molecular Weight337.32 g/mol
Exact Mass337.11
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1OC(F)F
InChIInChI=1S/C17H17F2NO4/c18-17(19)24-14-4-2-1-3-13(14)20-15(21)9-23-16(22)12-8-10-5-6-11(12)7-10/h1-6,10-12,17H,7-9H2,(H,20,21)/t10-,11+,12+/m1/s1
InChIKeyJBAWAEXUNQUUHL-WOPDTQHZSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3529146
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4227900
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 2510947
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3882177
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4153038
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556457
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821391
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950713

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 6597612) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JBAWAEXUNQUUHL-WOPDTQHZSA-N. The full InChI is InChI=1S/C17H17F2NO4/c18-17(19)24-14-4-2-1-3-13(14)20-15(21)9-23-16(22)12-8-10-5-6-11(12)7-10/h1-6,10-12,17H,7-9H2,(H,20,21)/t10-,11+,12+/m1/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 6597612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).