[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C16H18FNO5 — CID 8951005

IUPAC[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C16H18FNO5/c1-9-11-5-4-6-12(17)14(11)23-13(9)16(20)22-10(2)15(19)18-7-8-21-3/h4-6,10H,7-8H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyWSGSSPAWPQNZOT-SNVBAGLBSA-N
MW323.32 g/mol
LogP2.19
Rot. Bonds6

About [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8951005) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8951005
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOCCNC(=O)[C@@H](C)OC(=O)c1oc2c(F)cccc2c1C
InChIInChI=1S/C16H18FNO5/c1-9-11-5-4-6-12(17)14(11)23-13(9)16(20)22-10(2)15(19)18-7-8-21-3/h4-6,10H,7-8H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyWSGSSPAWPQNZOT-SNVBAGLBSA-N
XLogP2.19
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950534
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766477
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
7-fluoro-N-(2-hydroxypropyl)-3-methyl-1-benzofuran-2-carboxamide
CID 43393388
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951129
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 42894485
N-(2-ethylbutyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 115612802
7-fluoro-N-(4-hydroxy-2-methylbutyl)-3-methyl-1-benzofuran-2-carboxamide
CID 66106213
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8951005) is [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is COCCNC(=O)[C@@H](C)OC(=O)c1oc2c(F)cccc2c1C.
What is the InChIKey of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is WSGSSPAWPQNZOT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18FNO5/c1-9-11-5-4-6-12(17)14(11)23-13(9)16(20)22-10(2)15(19)18-7-8-21-3/h4-6,10H,7-8H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 323.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8951005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).