2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid

C31H32N2O6 — CID 70931017

About 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid

2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid (PubChem CID 70931017) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid
• PubChem CID: 70931017
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid
• SMILES: CC1(C)OC(C(=O)NCc2ccc(-c3ccccc3C(=O)O)cc2)[C@H](C(=O)N2CCCC2c2ccccc2)O1
• InChI: InChI=1S/C31H32N2O6/c1-31(2)38-26(27(39-31)29(35)33-18-8-13-25(33)22-9-4-3-5-10-22)28(34)32-19-20-14-16-21(17-15-20)23-11-6-7-12-24(23)30(36)37/h3-7,9-12,14-17,25-27H,8,13,18-19H2,1-2H3,(H,32,34)(H,36,37)/t25?,26?,27-/m1/s1
• InChIKey: ISCNKOGPOQVKPJ-WZDPVOGJSA-N
• XLogP: 4.55
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid (CID 70931017) is 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid is CC1(C)OC(C(=O)NCc2ccc(-c3ccccc3C(=O)O)cc2)[C@H](C(=O)N2CCCC2c2ccccc2)O1.

What is the InChIKey of 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid?

The InChIKey is ISCNKOGPOQVKPJ-WZDPVOGJSA-N. The full InChI is InChI=1S/C31H32N2O6/c1-31(2)38-26(27(39-31)29(35)33-18-8-13-25(33)22-9-4-3-5-10-22)28(34)32-19-20-14-16-21(17-15-20)23-11-6-7-12-24(23)30(36)37/h3-7,9-12,14-17,25-27H,8,13,18-19H2,1-2H3,(H,32,34)(H,36,37)/t25?,26?,27-/m1/s1.

What are the key properties of 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid?

2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 528.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(5R)-2,2-dimethyl-5-(2-phenylpyrrolidine-1-carbonyl)-1,3-dioxolane-4-carbonyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 70931017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).