3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid

C19H25NO4 — CID 124701205

About 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid

3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid (PubChem CID 124701205) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
• PubChem CID: 124701205
• Molecular Formula: C19H25NO4
• Molecular Weight: 331.41 g/mol
• Exact Mass: 331.18
• IUPAC Name: 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
• SMILES: O=C(O)CC[C@H]1CCCCN1C(=O)C[C@H]1OCCc2ccccc21
• InChI: InChI=1S/C19H25NO4/c21-18(20-11-4-3-6-15(20)8-9-19(22)23)13-17-16-7-2-1-5-14(16)10-12-24-17/h1-2,5,7,15,17H,3-4,6,8-13H2,(H,22,23)/t15-,17-/m1/s1
• InChIKey: YMXXHGOHCJHMTL-NVXWUHKLSA-N
• XLogP: 2.94
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.41
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid?

The IUPAC name of 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid (CID 124701205) is 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid?

The canonical SMILES for 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid is O=C(O)CC[C@H]1CCCCN1C(=O)C[C@H]1OCCc2ccccc21.

What is the InChIKey of 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid?

The InChIKey is YMXXHGOHCJHMTL-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(20-11-4-3-6-15(20)8-9-19(22)23)13-17-16-7-2-1-5-14(16)10-12-24-17/h1-2,5,7,15,17H,3-4,6,8-13H2,(H,22,23)/t15-,17-/m1/s1.

What are the key properties of 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid?

3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 124701205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).