[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

C20H17NO5 — CID 7193579

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H17NO5/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyVUFSLFHCDAFUGG-ZDUSSCGKSA-N
MW351.36 g/mol
LogP3.82
Rot. Bonds5

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (PubChem CID 7193579) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
PubChem CID7193579
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3ccccc3o2)cc1
InChIInChI=1S/C20H17NO5/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyVUFSLFHCDAFUGG-ZDUSSCGKSA-N
XLogP3.82
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7284182
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210575
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193834
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 16503015
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-acetamidonaphthalene-2-carboxylate
CID 55442333
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193932
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 7968524
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 42972427
[1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 43030527
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-oxochromene-2-carboxylate
CID 7968490
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210580
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 24686549

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate (CID 7193579) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc3ccccc3o2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
The InChIKey is VUFSLFHCDAFUGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17NO5/c1-12(22)14-7-9-16(10-8-14)21-19(23)13(2)25-20(24)18-11-15-5-3-4-6-17(15)26-18/h3-11,13H,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate is sourced from PubChem (CID 7193579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).