(2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C24H24ClN3O4 — CID 130473328

About (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

(2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 130473328) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 130473328
• Molecular Formula: C24H24ClN3O4
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.15
• IUPAC Name: (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCC(c2ccccc2Cl)N1C(=O)C1CCN(c2nc3ccccc3o2)CC1
• InChI: InChI=1S/C24H24ClN3O4/c25-17-6-2-1-5-16(17)19-9-10-20(23(30)31)28(19)22(29)15-11-13-27(14-12-15)24-26-18-7-3-4-8-21(18)32-24/h1-8,15,19-20H,9-14H2,(H,30,31)/t19?,20-/m0/s1
• InChIKey: HGUWUFHLQTZZHY-ANYOKISRSA-N
• XLogP: 4.51
• TPSA: 86.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 130473328) is (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(c2ccccc2Cl)N1C(=O)C1CCN(c2nc3ccccc3o2)CC1.

What is the InChIKey of (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is HGUWUFHLQTZZHY-ANYOKISRSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c25-17-6-2-1-5-16(17)19-9-10-20(23(30)31)28(19)22(29)15-11-13-27(14-12-15)24-26-18-7-3-4-8-21(18)32-24/h1-8,15,19-20H,9-14H2,(H,30,31)/t19?,20-/m0/s1.

What are the key properties of (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?

(2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 453.93 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130473328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).