methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C30H35FN5O5+ — CID 91417316

About methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 91417316) has the molecular formula C30H35FN5O5+ and a molecular weight of 564.64 g/mol. Its IUPAC name is methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
• PubChem CID: 91417316
• Molecular Formula: C30H35FN5O5+
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.26
• IUPAC Name: methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
• SMILES: COC(=O)[N+]1(C(=O)CC2CCC(c3ccc(NC(=O)c4nnc(Nc5ccccc5F)o4)cc3)CC2)CCC[C@H]1C
• InChI: InChI=1S/C30H34FN5O5/c1-19-6-5-17-36(19,30(39)40-2)26(37)18-20-9-11-21(12-10-20)22-13-15-23(16-14-22)32-27(38)28-34-35-29(41-28)33-25-8-4-3-7-24(25)31/h3-4,7-8,13-16,19-21H,5-6,9-12,17-18H2,1-2H3,(H-,32,33,35,38)/p+1/t19-,20?,21?,36?/m1/s1
• InChIKey: QBERUCIOBDPGDN-VPDFILHASA-O
• XLogP: 6.16
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The IUPAC name of methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 91417316) is methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(C(=O)CC2CCC(c3ccc(NC(=O)c4nnc(Nc5ccccc5F)o4)cc3)CC2)CCC[C@H]1C.

What is the InChIKey of methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

The InChIKey is QBERUCIOBDPGDN-VPDFILHASA-O. The full InChI is InChI=1S/C30H34FN5O5/c1-19-6-5-17-36(19,30(39)40-2)26(37)18-20-9-11-21(12-10-20)22-13-15-23(16-14-22)32-27(38)28-34-35-29(41-28)33-25-8-4-3-7-24(25)31/h3-4,7-8,13-16,19-21H,5-6,9-12,17-18H2,1-2H3,(H-,32,33,35,38)/p+1/t19-,20?,21?,36?/m1/s1.

What are the key properties of methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?

methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 91417316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).