4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid

C24H27ClN2O5 — CID 67373093

About 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid

4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 67373093) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
• PubChem CID: 67373093
• Molecular Formula: C24H27ClN2O5
• Molecular Weight: 458.94 g/mol
• Exact Mass: 458.16
• IUPAC Name: 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(-c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C24H27ClN2O5/c1-24(2,3)32-23(31)27-13-5-4-6-20(27)21(28)26-17-11-12-19(25)18(14-17)15-7-9-16(10-8-15)22(29)30/h7-12,14,20H,4-6,13H2,1-3H3,(H,26,28)(H,29,30)/t20-/m1/s1
• InChIKey: WVZRPAWQEUTLLV-HXUWFJFHSA-N
• XLogP: 5.43
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid?

The IUPAC name of 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid (CID 67373093) is 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid.

What is the SMILES notation for 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid?

The canonical SMILES for 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(-c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid?

The InChIKey is WVZRPAWQEUTLLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-24(2,3)32-23(31)27-13-5-4-6-20(27)21(28)26-17-11-12-19(25)18(14-17)15-7-9-16(10-8-15)22(29)30/h7-12,14,20H,4-6,13H2,1-3H3,(H,26,28)(H,29,30)/t20-/m1/s1.

What are the key properties of 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid?

4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 458.94 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 67373093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).