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

C19H25NO4 — CID 134786420

IUPACethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C19H25NO4/c1-5-23-18(22)13-11-20(15(21)10-19(2,3)4)16-12-8-6-7-9-14(12)24-17(13)16/h6-9,13,16-17H,5,10-11H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyLTYWXGKXLMUPOX-COXVUDFISA-N
MW331.41 g/mol
LogP2.95
Rot. Bonds3

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

ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (PubChem CID 134786420) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
PubChem CID134786420
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)[C@H]2c3ccccc3O[C@@H]12
InChIInChI=1S/C19H25NO4/c1-5-23-18(22)13-11-20(15(21)10-19(2,3)4)16-12-8-6-7-9-14(12)24-17(13)16/h6-9,13,16-17H,5,10-11H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyLTYWXGKXLMUPOX-COXVUDFISA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate (CID 134786420) is ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)CC(C)(C)C)[C@H]2c3ccccc3O[C@@H]12.
What is the InChIKey of ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
The InChIKey is LTYWXGKXLMUPOX-COXVUDFISA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-23-18(22)13-11-20(15(21)10-19(2,3)4)16-12-8-6-7-9-14(12)24-17(13)16/h6-9,13,16-17H,5,10-11H2,1-4H3/t13-,16+,17+/m1/s1.
What are the key properties of ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate?
ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,8bS)-1-(3,3-dimethylbutanoyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 134786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).