3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

C23H35N3O2 — CID 133135047

About 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (PubChem CID 133135047) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• PubChem CID: 133135047
• Molecular Formula: C23H35N3O2
• Molecular Weight: 385.55 g/mol
• Exact Mass: 385.27
• IUPAC Name: 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• SMILES: C/C(=C\c1ccccc1)CN1CC[C@@H](N2CCN(C)CC2)[C@@H](CCC(=O)O)C1
• InChI: InChI=1S/C23H35N3O2/c1-19(16-20-6-4-3-5-7-20)17-25-11-10-22(21(18-25)8-9-23(27)28)26-14-12-24(2)13-15-26/h3-7,16,21-22H,8-15,17-18H2,1-2H3,(H,27,28)/b19-16+/t21-,22+/m0/s1
• InChIKey: AKPHXUGZEMBOGP-ULTXOHIJSA-N
• XLogP: 2.89
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid (CID 133135047) is 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is C/C(=C\c1ccccc1)CN1CC[C@@H](N2CCN(C)CC2)[C@@H](CCC(=O)O)C1.

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

The InChIKey is AKPHXUGZEMBOGP-ULTXOHIJSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-19(16-20-6-4-3-5-7-20)17-25-11-10-22(21(18-25)8-9-23(27)28)26-14-12-24(2)13-15-26/h3-7,16,21-22H,8-15,17-18H2,1-2H3,(H,27,28)/b19-16+/t21-,22+/m0/s1.

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

3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid has a molecular weight of 385.55 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,4R)-1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 133135047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).