diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

C18H19NO6 — CID 135697478

IUPACdiethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2c(O)oc3ccccc23)=NC[C@@H]1C(=O)OCC
InChIInChI=1S/C18H19NO6/c1-3-23-16(20)11-9-19-15(14(11)17(21)24-4-2)13-10-7-5-6-8-12(10)25-18(13)22/h5-8,11,14,22H,3-4,9H2,1-2H3/t11-,14-/m0/s1
InChIKeyBOLHUMLGQZMWBD-FZMZJTMJSA-N
MW345.35 g/mol
LogP2.30
Rot. Bonds5

About diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (PubChem CID 135697478) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
PubChem CID135697478
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namediethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1C(c2c(O)oc3ccccc23)=NC[C@@H]1C(=O)OCC
InChIInChI=1S/C18H19NO6/c1-3-23-16(20)11-9-19-15(14(11)17(21)24-4-2)13-10-7-5-6-8-12(10)25-18(13)22/h5-8,11,14,22H,3-4,9H2,1-2H3/t11-,14-/m0/s1
InChIKeyBOLHUMLGQZMWBD-FZMZJTMJSA-N
XLogP2.30
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate with MolForge

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Related Compounds

ethyl 2-chloro-1-benzofuran-3-carboxylate
CID 151284906
ethyl 7-oxo-2,3-dihydro-[1,4]dioxino[2,3-c]xanthene-2-carboxylate
CID 10087734
ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136745932
ethyl (3S,4R)-5-oxo-4-phenyl-3,4-dihydro-2H-pyrano[3,2-c]chromene-3-carboxylate
CID 45257855
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 664715
ethyl 1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate;hydrochloride
CID 2952391
ethyl 3-(2-methyl-1-benzofuran-3-yl)-5-oxopyrrolidine-2-carboxylate
CID 105360281
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (CID 135697478) is diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is CCOC(=O)[C@@H]1C(c2c(O)oc3ccccc23)=NC[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is BOLHUMLGQZMWBD-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H19NO6/c1-3-23-16(20)11-9-19-15(14(11)17(21)24-4-2)13-10-7-5-6-8-12(10)25-18(13)22/h5-8,11,14,22H,3-4,9H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S)-5-(2-hydroxy-1-benzofuran-3-yl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 135697478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).