methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C20H21F2N2O4+ — CID 8758902

IUPACmethyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4/c1-27-19(26)17-10-13-4-2-3-5-14(13)11-24(17)12-18(25)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,17,20H,10-12H2,1H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyJWQPIFQCGCGWGL-QGZVFWFLSA-O
MW391.39 g/mol
LogP1.41
Rot. Bonds6

About methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758902) has the molecular formula C20H21F2N2O4+ and a molecular weight of 391.39 g/mol. Its IUPAC name is methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758902
Molecular FormulaC20H21F2N2O4+
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Namemethyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H20F2N2O4/c1-27-19(26)17-10-13-4-2-3-5-14(13)11-24(17)12-18(25)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,17,20H,10-12H2,1H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyJWQPIFQCGCGWGL-QGZVFWFLSA-O
XLogP1.41
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758463
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930997
methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 11932105
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
N-[4-(difluoromethoxy)phenyl]-3,3-diphenylpropanamide
CID 7941321
N-[4-(difluoromethoxy)phenyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713910
N-[4-(difluoromethoxy)phenyl]-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 9035433

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758902) is methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is JWQPIFQCGCGWGL-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H20F2N2O4/c1-27-19(26)17-10-13-4-2-3-5-14(13)11-24(17)12-18(25)23-15-6-8-16(9-7-15)28-20(21)22/h2-9,17,20H,10-12H2,1H3,(H,23,25)/p+1/t17-/m1/s1.
What are the key properties of methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).