ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

C23H25NO5 — CID 134786806

IUPACethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C23H25NO5/c1-3-28-23(26)18-14-24(20(25)12-9-15-7-5-4-6-8-15)21-17-11-10-16(27-2)13-19(17)29-22(18)21/h4-8,10-11,13,18,21-22H,3,9,12,14H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeySRJKVDZPEVFBRG-COPCDDAFSA-N
MW395.46 g/mol
LogP3.15
Rot. Bonds6

About ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786806) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786806
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Nameethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C23H25NO5/c1-3-28-23(26)18-14-24(20(25)12-9-15-7-5-4-6-8-15)21-17-11-10-16(27-2)13-19(17)29-22(18)21/h4-8,10-11,13,18,21-22H,3,9,12,14H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeySRJKVDZPEVFBRG-COPCDDAFSA-N
XLogP3.15
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786806) is ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is SRJKVDZPEVFBRG-COPCDDAFSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-28-23(26)18-14-24(20(25)12-9-15-7-5-4-6-8-15)21-17-11-10-16(27-2)13-19(17)29-22(18)21/h4-8,10-11,13,18,21-22H,3,9,12,14H2,1-2H3/t18-,21+,22+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-6-methoxy-1-(3-phenylpropanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).