tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate

C22H23NO6 — CID 177397765

About tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 177397765) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate
• PubChem CID: 177397765
• Molecular Formula: C22H23NO6
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.15
• IUPAC Name: tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate
• SMILES: CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3c4ccccc4C[C@H]23)N(C(=O)OC(C)(C)C)C1=O
• InChI: InChI=1S/C22H23NO6/c1-12-9-17(23(19(12)24)21(26)29-22(2,3)4)27-11-16-15-10-13-7-5-6-8-14(13)18(15)28-20(16)25/h5-9,11,15,17-18H,10H2,1-4H3/b16-11-/t15-,17+,18-/m1/s1
• InChIKey: IXMRLCLYDIWTKQ-HSTQQDDNSA-N
• XLogP: 3.41
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate (CID 177397765) is tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate is CC1=C[C@H](O/C=C2\C(=O)O[C@@H]3c4ccccc4C[C@H]23)N(C(=O)OC(C)(C)C)C1=O.

What is the InChIKey of tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate?

The InChIKey is IXMRLCLYDIWTKQ-HSTQQDDNSA-N. The full InChI is InChI=1S/C22H23NO6/c1-12-9-17(23(19(12)24)21(26)29-22(2,3)4)27-11-16-15-10-13-7-5-6-8-14(13)18(15)28-20(16)25/h5-9,11,15,17-18H,10H2,1-4H3/b16-11-/t15-,17+,18-/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate?

tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(Z)-[(3aR,8bS)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]furan-3-ylidene]methoxy]-4-methyl-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 177397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).