methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate

C19H19NO5 — CID 138534037

IUPACmethyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)cc2c1OC[C@]2(CO)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-20-17(22)14-8-12(18(23)24-2)9-15-16(14)25-11-19(15,10-21)13-6-4-3-5-7-13/h3-9,21H,10-11H2,1-2H3,(H,20,22)/t19-/m1/s1
InChIKeyWZGBIZDZPNSINE-LJQANCHMSA-N
MW341.36 g/mol
LogP1.50
Rot. Bonds4

About methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate

methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate (PubChem CID 138534037) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
PubChem CID138534037
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate
SMILESCNC(=O)c1cc(C(=O)OC)cc2c1OC[C@]2(CO)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-20-17(22)14-8-12(18(23)24-2)9-15-16(14)25-11-19(15,10-21)13-6-4-3-5-7-13/h3-9,21H,10-11H2,1-2H3,(H,20,22)/t19-/m1/s1
InChIKeyWZGBIZDZPNSINE-LJQANCHMSA-N
XLogP1.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-ethyl-7-N-methyl-5-N-[2-[(2R)-morpholin-2-yl]ethyl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 175728861
5-N-(3-hydroxypropyl)-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 142553673
methyl 7-bromo-3-methyl-3-phenyl-2H-1-benzofuran-5-carboxylate
CID 138523709
(3R)-3-(hydroxymethyl)-7-[hydroxy(methylamino)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5-carboxamide
CID 138534074
(3S)-5-N-[3-(5-amino-1,3-dioxan-2-yl)propyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155118863
5-N-[2-[5-(1,3-dioxoisoindol-2-yl)-1,3-dioxan-2-yl]ethyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 155100491
(3S)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164609742
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
methyl 4-[[2-(methylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178306
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 3-[4-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-1-yl]benzoate
CID 138584881
methyl 3-(2-trimethylsilyloxiran-2-yl)benzoate
CID 19767815

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate (CID 138534037) is methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate is CNC(=O)c1cc(C(=O)OC)cc2c1OC[C@]2(CO)c1ccccc1.
What is the InChIKey of methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate?
The InChIKey is WZGBIZDZPNSINE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19NO5/c1-20-17(22)14-8-12(18(23)24-2)9-15-16(14)25-11-19(15,10-21)13-6-4-3-5-7-13/h3-9,21H,10-11H2,1-2H3,(H,20,22)/t19-/m1/s1.
What are the key properties of methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate?
methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2H-1-benzofuran-5-carboxylate is sourced from PubChem (CID 138534037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).