2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid

C20H28N4O3 — CID 125416778

About 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 125416778) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
• PubChem CID: 125416778
• Molecular Formula: C20H28N4O3
• Molecular Weight: 372.47 g/mol
• Exact Mass: 372.22
• IUPAC Name: 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid
• SMILES: Cc1ccc2nc(C[C@H]3CN(C(=O)NC(C)C)CC[C@H]3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C20H28N4O3/c1-12(2)21-20(27)24-7-6-14(10-19(25)26)15(11-24)9-18-22-16-5-4-13(3)8-17(16)23-18/h4-5,8,12,14-15H,6-7,9-11H2,1-3H3,(H,21,27)(H,22,23)(H,25,26)/t14-,15-/m0/s1
• InChIKey: FPIIAJYCKSHSKV-GJZGRUSLSA-N
• XLogP: 2.94
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.47
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid (CID 125416778) is 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is Cc1ccc2nc(C[C@H]3CN(C(=O)NC(C)C)CC[C@H]3CC(=O)O)[nH]c2c1.

What is the InChIKey of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?

The InChIKey is FPIIAJYCKSHSKV-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(2)21-20(27)24-7-6-14(10-19(25)26)15(11-24)9-18-22-16-5-4-13(3)8-17(16)23-18/h4-5,8,12,14-15H,6-7,9-11H2,1-3H3,(H,21,27)(H,22,23)(H,25,26)/t14-,15-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid?

2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)methyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125416778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).