ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

C22H23NO5 — CID 134786583

IUPACethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C22H23NO5/c1-3-27-22(25)17-13-23(19(24)12-14-8-10-15(26-2)11-9-14)20-16-6-4-5-7-18(16)28-21(17)20/h4-11,17,20-21H,3,12-13H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyMWRFBWKLWTZDPU-QMMLZNLJSA-N
MW381.43 g/mol
LogP2.76
Rot. Bonds5

About ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786583) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786583
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C22H23NO5/c1-3-27-22(25)17-13-23(19(24)12-14-8-10-15(26-2)11-9-14)20-16-6-4-5-7-18(16)28-21(17)20/h4-11,17,20-21H,3,12-13H2,1-2H3/t17-,20+,21+/m1/s1
InChIKeyMWRFBWKLWTZDPU-QMMLZNLJSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.76
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)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786583) is ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)Cc2ccc(OC)cc2)[C@H]2c3ccccc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is MWRFBWKLWTZDPU-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-27-22(25)17-13-23(19(24)12-14-8-10-15(26-2)11-9-14)20-16-6-4-5-7-18(16)28-21(17)20/h4-11,17,20-21H,3,12-13H2,1-2H3/t17-,20+,21+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-1-[2-(4-methoxyphenyl)acetyl]-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).