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

C20H25NO5 — CID 134786335

IUPACethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C2CCCC2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C20H25NO5/c1-3-25-20(23)15-11-21(19(22)12-6-4-5-7-12)17-14-9-8-13(24-2)10-16(14)26-18(15)17/h8-10,12,15,17-18H,3-7,11H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyGDUJYAJHMGODTH-NJAFHUGGSA-N
MW359.42 g/mol
LogP2.71
Rot. Bonds4

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

ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786335) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786335
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C2CCCC2)[C@H]2c3ccc(OC)cc3O[C@@H]12
InChIInChI=1S/C20H25NO5/c1-3-25-20(23)15-11-21(19(22)12-6-4-5-7-12)17-14-9-8-13(24-2)10-16(14)26-18(15)17/h8-10,12,15,17-18H,3-7,11H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyGDUJYAJHMGODTH-NJAFHUGGSA-N
XLogP2.71
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.71
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-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786335) is ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C2CCCC2)[C@H]2c3ccc(OC)cc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is GDUJYAJHMGODTH-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-25-20(23)15-11-21(19(22)12-6-4-5-7-12)17-14-9-8-13(24-2)10-16(14)26-18(15)17/h8-10,12,15,17-18H,3-7,11H2,1-2H3/t15-,17+,18+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 2.71, 4 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-(cyclopentanecarbonyl)-6-methoxy-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).