[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

C19H24FNO4 — CID 8951206

IUPAC[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)oc2c(F)cccc12
InChIInChI=1S/C19H24FNO4/c1-10(2)21(11(3)4)18(22)13(6)24-19(23)16-12(5)14-8-7-9-15(20)17(14)25-16/h7-11,13H,1-6H3/t13-/m0/s1
InChIKeyNAMBBRHPBOMRAD-ZDUSSCGKSA-N
MW349.40 g/mol
LogP4.07
Rot. Bonds5

About [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8951206) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8951206
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)oc2c(F)cccc12
InChIInChI=1S/C19H24FNO4/c1-10(2)21(11(3)4)18(22)13(6)24-19(23)16-12(5)14-8-7-9-15(20)17(14)25-16/h7-11,13H,1-6H3/t13-/m0/s1
InChIKeyNAMBBRHPBOMRAD-ZDUSSCGKSA-N
XLogP4.07
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate (CID 8951206) is [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C)C(=O)N(C(C)C)C(C)C)oc2c(F)cccc12.
What is the InChIKey of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is NAMBBRHPBOMRAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-10(2)21(11(3)4)18(22)13(6)24-19(23)16-12(5)14-8-7-9-15(20)17(14)25-16/h7-11,13H,1-6H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate?
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 349.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-fluoro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8951206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).