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

C21H29N3O4 — CID 125417766

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

2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid (PubChem CID 125417766) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
• PubChem CID: 125417766
• Molecular Formula: C21H29N3O4
• Molecular Weight: 387.48 g/mol
• Exact Mass: 387.22
• IUPAC Name: 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2nc(C[C@H]3CN(C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c2c1
• InChI: InChI=1S/C21H29N3O4/c1-27-17-2-3-18-19(12-17)23-20(22-18)10-15-13-24(16-5-8-28-9-6-16)7-4-14(15)11-21(25)26/h2-3,12,14-16H,4-11,13H2,1H3,(H,22,23)(H,25,26)/t14-,15-/m0/s1
• InChIKey: TXSMETWKTDDGMS-GJZGRUSLSA-N
• XLogP: 2.71
• TPSA: 87.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.48
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid (CID 125417766) is 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid is COc1ccc2nc(C[C@H]3CN(C4CCOCC4)CC[C@H]3CC(=O)O)[nH]c2c1.

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

The InChIKey is TXSMETWKTDDGMS-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-27-17-2-3-18-19(12-17)23-20(22-18)10-15-13-24(16-5-8-28-9-6-16)7-4-14(15)11-21(25)26/h2-3,12,14-16H,4-11,13H2,1H3,(H,22,23)(H,25,26)/t14-,15-/m0/s1.

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

2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125417766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).