(2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid

C30H30FN2O5+ — CID 87114893

About (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid

(2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid (PubChem CID 87114893) has the molecular formula C30H30FN2O5+ and a molecular weight of 517.58 g/mol. Its IUPAC name is (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid
• PubChem CID: 87114893
• Molecular Formula: C30H30FN2O5+
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid
• SMILES: COC(=O)[C@@]1(CC#N)CCC[C@@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C30H29FN2O5/c1-37-28(34)30(18-19-32)17-7-12-27(33(30,29(35)36)20-22-8-3-2-4-9-22)23-13-15-25(16-14-23)38-21-24-10-5-6-11-26(24)31/h2-6,8-11,13-16,27H,7,12,17-18,20-21H2,1H3/p+1/t27-,30-,33?/m0/s1
• InChIKey: HPKNYEGXQLBKAB-HVJPSALPSA-O
• XLogP: 6.15
• TPSA: 96.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	6.15
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,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid?

The IUPAC name of (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid (CID 87114893) is (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid is COC(=O)[C@@]1(CC#N)CCC[C@@H](c2ccc(OCc3ccccc3F)cc2)[N+]1(Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid?

The InChIKey is HPKNYEGXQLBKAB-HVJPSALPSA-O. The full InChI is InChI=1S/C30H29FN2O5/c1-37-28(34)30(18-19-32)17-7-12-27(33(30,29(35)36)20-22-8-3-2-4-9-22)23-13-15-25(16-14-23)38-21-24-10-5-6-11-26(24)31/h2-6,8-11,13-16,27H,7,12,17-18,20-21H2,1H3/p+1/t27-,30-,33?/m0/s1.

What are the key properties of (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid?

(2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid has a molecular weight of 517.58 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6S)-1-benzyl-2-(cyanomethyl)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-2-methoxycarbonylpiperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87114893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).