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

C22H23NO6 — CID 8739063

IUPAC[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccccc3c2C)cc1OC
InChIInChI=1S/C22H23NO6/c1-13-16-7-5-6-8-17(16)29-20(13)22(25)28-14(2)21(24)23-12-15-9-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyHTBFKXFOJBUWGO-CQSZACIVSA-N
MW397.43 g/mol
LogP3.62
Rot. Bonds7

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

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8739063) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8739063
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccccc3c2C)cc1OC
InChIInChI=1S/C22H23NO6/c1-13-16-7-5-6-8-17(16)29-20(13)22(25)28-14(2)21(24)23-12-15-9-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,23,24)/t14-/m1/s1
InChIKeyHTBFKXFOJBUWGO-CQSZACIVSA-N
XLogP3.62
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739108
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[1-(benzylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 18078133
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55418528

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 8739063) is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2oc3ccccc3c2C)cc1OC.
What is the InChIKey of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HTBFKXFOJBUWGO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23NO6/c1-13-16-7-5-6-8-17(16)29-20(13)22(25)28-14(2)21(24)23-12-15-9-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,23,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.62, 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] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8739063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).