[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

C16H18FNO5 — CID 8950534

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C16H18FNO5/c1-9-12-8-11(17)4-5-13(12)23-14(9)16(20)22-10(2)15(19)18-6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyGDISFDKNKHYVGS-JTQLQIEISA-N
MW323.32 g/mol
LogP2.19
Rot. Bonds6

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8950534) has the molecular formula C16H18FNO5 and a molecular weight of 323.32 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8950534
Molecular FormulaC16H18FNO5
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)c1oc2ccc(F)cc2c1C
InChIInChI=1S/C16H18FNO5/c1-9-12-8-11(17)4-5-13(12)23-14(9)16(20)22-10(2)15(19)18-6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyGDISFDKNKHYVGS-JTQLQIEISA-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-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-ethoxy-3-methyl-1-benzofuran-2-carboxylate
CID 8736687
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950745
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950692
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950914
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951005
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950802
5-fluoro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79675667
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-3-methoxypropanoic acid
CID 81085318
5-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8935487
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8950844
2-[2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79468905
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methoxybutanoic acid
CID 120702425

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8950534) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is COCCNC(=O)[C@H](C)OC(=O)c1oc2ccc(F)cc2c1C.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is GDISFDKNKHYVGS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18FNO5/c1-9-12-8-11(17)4-5-13(12)23-14(9)16(20)22-10(2)15(19)18-6-7-21-3/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-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 [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8950534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).