3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C21H30FN3O3 — CID 133129195

About 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133129195) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• PubChem CID: 133129195
• Molecular Formula: C21H30FN3O3
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.23
• IUPAC Name: 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• SMILES: Cc1ccc(F)cc1C(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H](CCC(=O)O)C1
• InChI: InChI=1S/C21H30FN3O3/c1-15-3-5-17(22)13-18(15)21(28)25-8-7-19(16(14-25)4-6-20(26)27)24-11-9-23(2)10-12-24/h3,5,13,16,19H,4,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m0/s1
• InChIKey: SAAUIVCXDYZWTF-QFBILLFUSA-N
• XLogP: 2.08
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133129195) is 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is Cc1ccc(F)cc1C(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H](CCC(=O)O)C1.

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

The InChIKey is SAAUIVCXDYZWTF-QFBILLFUSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-15-3-5-17(22)13-18(15)21(28)25-8-7-19(16(14-25)4-6-20(26)27)24-11-9-23(2)10-12-24/h3,5,13,16,19H,4,6-12,14H2,1-2H3,(H,26,27)/t16-,19+/m0/s1.

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

3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).