tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H25NO3 — CID 118654094

About tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 118654094) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 118654094
• Molecular Formula: C21H25NO3
• Molecular Weight: 339.44 g/mol
• Exact Mass: 339.18
• IUPAC Name: tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC1=C(C2c3ccccc3CCN2C(=O)OC(C)(C)C)C=C(C=O)C1
• InChI: InChI=1S/C21H25NO3/c1-14-11-15(13-23)12-18(14)19-17-8-6-5-7-16(17)9-10-22(19)20(24)25-21(2,3)4/h5-8,12-13,19H,9-11H2,1-4H3
• InChIKey: YFGCCJDEUKVCRF-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 118654094) is tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1=C(C2c3ccccc3CCN2C(=O)OC(C)(C)C)C=C(C=O)C1.

What is the InChIKey of tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YFGCCJDEUKVCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14-11-15(13-23)12-18(14)19-17-8-6-5-7-16(17)9-10-22(19)20(24)25-21(2,3)4/h5-8,12-13,19H,9-11H2,1-4H3.

What are the key properties of tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-(4-formyl-2-methylcyclopenta-1,4-dien-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 118654094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).