6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

C27H27ClN2O4 — CID 125020957

About 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid

6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (PubChem CID 125020957) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
• PubChem CID: 125020957
• Molecular Formula: C27H27ClN2O4
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.17
• IUPAC Name: 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCCc1ccccc1
• InChI: InChI=1S/C27H27ClN2O4/c28-20-11-13-21(14-12-20)34-18-26(31)30-17-5-10-25(30)24-16-15-22(27(32)33)23(29-24)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,11-16,25H,4-5,8-10,17-18H2,(H,32,33)/t25-/m0/s1
• InChIKey: YGKOPNYIHBQRTO-VWLOTQADSA-N
• XLogP: 5.35
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid (CID 125020957) is 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is O=C(O)c1ccc([C@@H]2CCCN2C(=O)COc2ccc(Cl)cc2)nc1CCCc1ccccc1.

What is the InChIKey of 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?

The InChIKey is YGKOPNYIHBQRTO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c28-20-11-13-21(14-12-20)34-18-26(31)30-17-5-10-25(30)24-16-15-22(27(32)33)23(29-24)9-4-8-19-6-2-1-3-7-19/h1-3,6-7,11-16,25H,4-5,8-10,17-18H2,(H,32,33)/t25-/m0/s1.

What are the key properties of 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid?

6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]-2-(3-phenylpropyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 125020957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).