[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C22H22FNO6 — CID 8950745

IUPAC[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccc(F)cc3c2C)cc1OC
InChIInChI=1S/C22H22FNO6/c1-12-16-10-15(23)6-8-17(16)30-20(12)22(26)29-13(2)21(25)24-11-14-5-7-18(27-3)19(9-14)28-4/h5-10,13H,11H2,1-4H3,(H,24,25)/t13-/m1/s1
InChIKeyRWFJXTVHKUCKSP-CYBMUJFWSA-N
MW415.42 g/mol
LogP3.76
Rot. Bonds7

About [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950745) has the molecular formula C22H22FNO6 and a molecular weight of 415.42 g/mol. Its IUPAC name is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950745
Molecular FormulaC22H22FNO6
Molecular Weight415.42 g/mol
Exact Mass415.14
IUPAC Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccc(F)cc3c2C)cc1OC
InChIInChI=1S/C22H22FNO6/c1-12-16-10-15(23)6-8-17(16)30-20(12)22(26)29-13(2)21(25)24-11-14-5-7-18(27-3)19(9-14)28-4/h5-10,13H,11H2,1-4H3,(H,24,25)/t13-/m1/s1
InChIKeyRWFJXTVHKUCKSP-CYBMUJFWSA-N
XLogP3.76
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739063
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950692
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55417043
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 3954762
1-[(3,4-dimethoxyphenyl)methyl]-3-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111200331
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950745) is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccc(F)cc3c2C)cc1OC.
What is the InChIKey of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is RWFJXTVHKUCKSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22FNO6/c1-12-16-10-15(23)6-8-17(16)30-20(12)22(26)29-13(2)21(25)24-11-14-5-7-18(27-3)19(9-14)28-4/h5-10,13H,11H2,1-4H3,(H,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 415.42 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).