bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)

C50H64F4N4O8 — CID 158485185

About bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)

bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine) (PubChem CID 158485185) has the molecular formula C50H64F4N4O8 and a molecular weight of 925.07 g/mol. Its IUPAC name is bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine).

Molecular Properties

• Compound Name: bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)
• PubChem CID: 158485185
• Molecular Formula: C50H64F4N4O8
• Molecular Weight: 925.07 g/mol
• Exact Mass: 924.47
• IUPAC Name: bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)
• SMILES: C=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.C[C@@H](N)c1cccc2ccccc12.C[C@@H](N)c1cccc2ccccc12
• InChI: InChI=1S/2C13H19F2NO4.2C12H13N/c2*1-5-13(14,15)12(9(17)18)6-7-16(8-12)10(19)20-11(2,3)4;2*1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2*5H,1,6-8H2,2-4H3,(H,17,18);2*2-9H,13H2,1H3/t;;2*9-/m..11/s1
• InChIKey: HHZXNVPSIIBISL-XGHOZDPASA-N
• XLogP: 10.76
• TPSA: 185.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.07
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)?

The IUPAC name of bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine) (CID 158485185) is bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine).

What is the SMILES notation for bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)?

The canonical SMILES for bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine) is C=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.C=CC(F)(F)C1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1.C[C@@H](N)c1cccc2ccccc12.C[C@@H](N)c1cccc2ccccc12.

What is the InChIKey of bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)?

The InChIKey is HHZXNVPSIIBISL-XGHOZDPASA-N. The full InChI is InChI=1S/2C13H19F2NO4.2C12H13N/c2*1-5-13(14,15)12(9(17)18)6-7-16(8-12)10(19)20-11(2,3)4;2*1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2*5H,1,6-8H2,2-4H3,(H,17,18);2*2-9H,13H2,1H3/t;;2*9-/m..11/s1.

What are the key properties of bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine)?

bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine) has a molecular weight of 925.07 g/mol, XLogP of 10.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(1,1-difluoroprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid);bis((1R)-1-naphthalen-1-ylethanamine) is sourced from PubChem (CID 158485185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).