3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C19H30N4O4 — CID 133130968

About 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133130968) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• PubChem CID: 133130968
• Molecular Formula: C19H30N4O4
• Molecular Weight: 378.47 g/mol
• Exact Mass: 378.23
• IUPAC Name: 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• SMILES: Cc1cc(CC(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)on1
• InChI: InChI=1S/C19H30N4O4/c1-14-11-16(27-20-14)12-18(24)23-6-5-17(15(13-23)3-4-19(25)26)22-9-7-21(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,25,26)/t15-,17+/m0/s1
• InChIKey: NZAPPSMEOYAVEO-DOTOQJQBSA-N
• XLogP: 0.85
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.47
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133130968) is 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1cc(CC(=O)N2CC[C@@H](N3CCN(C)CC3)[C@@H](CCC(=O)O)C2)on1.

What is the InChIKey of 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

The InChIKey is NZAPPSMEOYAVEO-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-14-11-16(27-20-14)12-18(24)23-6-5-17(15(13-23)3-4-19(25)26)22-9-7-21(2)8-10-22/h11,15,17H,3-10,12-13H2,1-2H3,(H,25,26)/t15-,17+/m0/s1.

What are the key properties of 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid?

3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133130968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).