tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H29FN2O3 — CID 76707218

About tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 76707218) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 76707218
• Molecular Formula: C23H29FN2O3
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.22
• IUPAC Name: tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2C=CC(=O)N2CCCC2)CC1
• InChI: InChI=1S/C23H29FN2O3/c1-23(2,3)29-22(28)26-14-10-17(11-15-26)20-8-7-19(24)16-18(20)6-9-21(27)25-12-4-5-13-25/h6-10,16H,4-5,11-15H2,1-3H3
• InChIKey: MZBHMDJRAFRGIY-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 76707218) is tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(F)cc2C=CC(=O)N2CCCC2)CC1.

What is the InChIKey of tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is MZBHMDJRAFRGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-23(2,3)29-22(28)26-14-10-17(11-15-26)20-8-7-19(24)16-18(20)6-9-21(27)25-12-4-5-13-25/h6-10,16H,4-5,11-15H2,1-3H3.

What are the key properties of tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 400.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-fluoro-2-(3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 76707218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).