(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate

C18H15NO4 — CID 42897228

IUPAC(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C(N)=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C18H15NO4/c1-11-13-9-5-6-10-14(13)22-15(11)18(21)23-16(17(19)20)12-7-3-2-4-8-12/h2-10,16H,1H3,(H2,19,20)
InChIKeyMUZOLCPOYGQFSD-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.12
Rot. Bonds4

About (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate

(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 42897228) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID42897228
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C(N)=O)c2ccccc2)oc2ccccc12
InChIInChI=1S/C18H15NO4/c1-11-13-9-5-6-10-14(13)22-15(11)18(21)23-16(17(19)20)12-7-3-2-4-8-12/h2-10,16H,1H3,(H2,19,20)
InChIKeyMUZOLCPOYGQFSD-UHFFFAOYSA-N
XLogP3.12
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 47017295
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506248
(1-oxo-1-phenylpropan-2-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 16577444
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239318
[(2R,3S)-4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7033462
trimethyl-[(2R,3R)-2-methyl-3-(3-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7453067
[4-(dimethylamino)-3-methylbutan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 3095519
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate (CID 42897228) is (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C(N)=O)c2ccccc2)oc2ccccc12.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is MUZOLCPOYGQFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-13-9-5-6-10-14(13)22-15(11)18(21)23-16(17(19)20)12-7-3-2-4-8-12/h2-10,16H,1H3,(H2,19,20).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 42897228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).