(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

C30H36FN4O4+ — CID 68841425

About (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid

(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (PubChem CID 68841425) has the molecular formula C30H36FN4O4+ and a molecular weight of 535.64 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
• PubChem CID: 68841425
• Molecular Formula: C30H36FN4O4+
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
• SMILES: C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2)CC[N+]1(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C30H35FN4O4/c1-21-19-34(16-17-35(21,29(37)38)30(2,3)4)20-22-6-11-25(12-7-22)33(5)28(36)23-8-15-27(32-18-23)39-26-13-9-24(31)10-14-26/h6-15,18,21H,16-17,19-20H2,1-5H3/p+1/t21-,35?/m0/s1
• InChIKey: UVLGBXKFKLCKOZ-YEMWWFHJSA-O
• XLogP: 5.79
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?

The IUPAC name of (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid (CID 68841425) is (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?

The canonical SMILES for (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccc(F)cc4)nc3)cc2)CC[N+]1(C(=O)O)C(C)(C)C.

What is the InChIKey of (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?

The InChIKey is UVLGBXKFKLCKOZ-YEMWWFHJSA-O. The full InChI is InChI=1S/C30H35FN4O4/c1-21-19-34(16-17-35(21,29(37)38)30(2,3)4)20-22-6-11-25(12-7-22)33(5)28(36)23-8-15-27(32-18-23)39-26-13-9-24(31)10-14-26/h6-15,18,21H,16-17,19-20H2,1-5H3/p+1/t21-,35?/m0/s1.

What are the key properties of (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid?

(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 535.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68841425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).