1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

C22H27ClN2O2 — CID 53340674

About 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53340674) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 53340674
• Molecular Formula: C22H27ClN2O2
• Molecular Weight: 386.92 g/mol
• Exact Mass: 386.18
• IUPAC Name: 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CC[C@@H](Nc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1
• InChI: InChI=1S/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)/t21-/m1/s1
• InChIKey: OODMBQCOKXWQJQ-OAQYLSRUSA-N
• XLogP: 5.04
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.92
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 53340674) is 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is CC[C@@H](Nc1ccc(C)c(CN2CC(C(=O)O)C2)c1)c1ccc(Cl)c(C)c1.

What is the InChIKey of 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is OODMBQCOKXWQJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)/t21-/m1/s1.

What are the key properties of 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?

1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 386.92 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53340674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).