[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

C13H13NO4 — CID 7624918

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(N)=O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)13(16)17-8(2)12(14)15/h3-6,8H,1-2H3,(H2,14,15)/t8-/m1/s1
InChIKeyHHYILIZXHSOIPL-MRVPVSSYSA-N
MW247.25 g/mol
LogP1.77
Rot. Bonds3

About [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 7624918) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID7624918
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@H](C)C(N)=O)oc2ccccc12
InChIInChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)13(16)17-8(2)12(14)15/h3-6,8H,1-2H3,(H2,14,15)/t8-/m1/s1
InChIKeyHHYILIZXHSOIPL-MRVPVSSYSA-N
XLogP1.77
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292207
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239266
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739113
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 42969499
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506315
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292203
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292218
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739005
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 2639610

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate (CID 7624918) is [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@H](C)C(N)=O)oc2ccccc12.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HHYILIZXHSOIPL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-9-5-3-4-6-10(9)18-11(7)13(16)17-8(2)12(14)15/h3-6,8H,1-2H3,(H2,14,15)/t8-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7624918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).