(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid

C23H28N2O4 — CID 124942719

About (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 124942719) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
• PubChem CID: 124942719
• Molecular Formula: C23H28N2O4
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.20
• IUPAC Name: (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)O)C1
• InChI: InChI=1S/C23H28N2O4/c1-22(2,3)29-21(28)25-13-5-10-23(16-25,20(26)27)15-17-6-4-7-19(14-17)18-8-11-24-12-9-18/h4,6-9,11-12,14H,5,10,13,15-16H2,1-3H3,(H,26,27)/t23-/m0/s1
• InChIKey: AXFFEUVMWXECED-QHCPKHFHSA-N
• XLogP: 4.39
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid (CID 124942719) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@@](Cc2cccc(-c3ccncc3)c2)(C(=O)O)C1.

What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid?

The InChIKey is AXFFEUVMWXECED-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-22(2,3)29-21(28)25-13-5-10-23(16-25,20(26)27)15-17-6-4-7-19(14-17)18-8-11-24-12-9-18/h4,6-9,11-12,14H,5,10,13,15-16H2,1-3H3,(H,26,27)/t23-/m0/s1.

What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid?

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 396.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124942719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).