4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile

C32H43N3O — CID 90977963

About 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile

4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile (PubChem CID 90977963) has the molecular formula C32H43N3O and a molecular weight of 485.72 g/mol. Its IUPAC name is 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile.

Molecular Properties

• Compound Name: 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile
• PubChem CID: 90977963
• Molecular Formula: C32H43N3O
• Molecular Weight: 485.72 g/mol
• Exact Mass: 485.34
• IUPAC Name: 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile
• SMILES: [H]/N=C1\[C@H](Cc2ccccc2)[C@@H](CCC)CN1CC(=CC#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H43N3O/c1-8-12-24-21-35(30(34)26(24)17-22-13-10-9-11-14-22)20-23(15-16-33)25-18-27(31(2,3)4)29(36)28(19-25)32(5,6)7/h9-11,13-15,18-19,24,26,34,36H,8,12,17,20-21H2,1-7H3/b23-15?,34-30+/t24-,26+/m0/s1
• InChIKey: VRLNWGOAZMYOKQ-IPFDGNRDSA-N
• XLogP: 7.46
• TPSA: 71.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.72
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile?

The IUPAC name of 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile (CID 90977963) is 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile.

What is the SMILES notation for 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile?

The canonical SMILES for 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile is [H]/N=C1\[C@H](Cc2ccccc2)[C@@H](CCC)CN1CC(=CC#N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile?

The InChIKey is VRLNWGOAZMYOKQ-IPFDGNRDSA-N. The full InChI is InChI=1S/C32H43N3O/c1-8-12-24-21-35(30(34)26(24)17-22-13-10-9-11-14-22)20-23(15-16-33)25-18-27(31(2,3)4)29(36)28(19-25)32(5,6)7/h9-11,13-15,18-19,24,26,34,36H,8,12,17,20-21H2,1-7H3/b23-15?,34-30+/t24-,26+/m0/s1.

What are the key properties of 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile?

4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile has a molecular weight of 485.72 g/mol, XLogP of 7.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,4R)-3-benzyl-2-imino-4-propylpyrrolidin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)but-2-enenitrile is sourced from PubChem (CID 90977963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).