3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C28H35ClN2O6 — CID 154015918

About 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154015918) has the molecular formula C28H35ClN2O6 and a molecular weight of 531.05 g/mol. Its IUPAC name is 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 154015918
• Molecular Formula: C28H35ClN2O6
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(Cl)cc1CNC1C(c2ccccc2)N(C(=O)C2COCCO2)C(C(=O)O)C1C(C)(C)C
• InChI: InChI=1S/C28H35ClN2O6/c1-28(2,3)22-23(30-15-18-14-19(29)10-11-20(18)35-4)24(17-8-6-5-7-9-17)31(25(22)27(33)34)26(32)21-16-36-12-13-37-21/h5-11,14,21-25,30H,12-13,15-16H2,1-4H3,(H,33,34)
• InChIKey: ABBGZQQGKVAAIP-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 154015918) is 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(Cl)cc1CNC1C(c2ccccc2)N(C(=O)C2COCCO2)C(C(=O)O)C1C(C)(C)C.

What is the InChIKey of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is ABBGZQQGKVAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O6/c1-28(2,3)22-23(30-15-18-14-19(29)10-11-20(18)35-4)24(17-8-6-5-7-9-17)31(25(22)27(33)34)26(32)21-16-36-12-13-37-21/h5-11,14,21-25,30H,12-13,15-16H2,1-4H3,(H,33,34).

What are the key properties of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 531.05 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).