1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C21H20ClFN4O3 — CID 134285096

About 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide

1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285096) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285096
• Molecular Formula: C21H20ClFN4O3
• Molecular Weight: 430.87 g/mol
• Exact Mass: 430.12
• IUPAC Name: 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2
• InChI: InChI=1S/C21H20ClFN4O3/c1-21(2,3)26-20(30)18(28)15-14-5-4-8-27(14)17(16(15)22)19(29)25-12-6-7-13(23)11(9-12)10-24/h6-7,9H,4-5,8H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: VRWVZVRUQDBPQT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.87
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285096) is 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2.

What is the InChIKey of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is VRWVZVRUQDBPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-21(2,3)26-20(30)18(28)15-14-5-4-8-27(14)17(16(15)22)19(29)25-12-6-7-13(23)11(9-12)10-24/h6-7,9H,4-5,8H2,1-3H3,(H,25,29)(H,26,30).

What are the key properties of 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(tert-butylamino)-2-oxoacetyl]-2-chloro-N-(3-cyano-4-fluorophenyl)-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).