[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C13H10FNO3 — CID 40766477

IUPAC[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C#N)oc2c(F)cccc12
InChIInChI=1S/C13H10FNO3/c1-7(6-15)17-13(16)11-8(2)9-4-3-5-10(14)12(9)18-11/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyOYAMTUFESGEJBG-ZETCQYMHSA-N
MW247.22 g/mol
LogP2.95
Rot. Bonds2

About [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 40766477) has the molecular formula C13H10FNO3 and a molecular weight of 247.22 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID40766477
Molecular FormulaC13H10FNO3
Molecular Weight247.22 g/mol
Exact Mass247.06
IUPAC Name[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C#N)oc2c(F)cccc12
InChIInChI=1S/C13H10FNO3/c1-7(6-15)17-13(16)11-8(2)9-4-3-5-10(14)12(9)18-11/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyOYAMTUFESGEJBG-ZETCQYMHSA-N
XLogP2.95
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951242
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951005
7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 17459181
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8951065
[(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
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766303
7-fluoro-N-(1-hydroxypropan-2-yl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 112548198
N-ethyl-7-fluoro-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 123307514
[(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
pyridin-2-ylmethyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 43021599
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 8567569

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 40766477) is [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C#N)oc2c(F)cccc12.
What is the InChIKey of [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is OYAMTUFESGEJBG-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H10FNO3/c1-7(6-15)17-13(16)11-8(2)9-4-3-5-10(14)12(9)18-11/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 247.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 40766477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).