tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate

C29H39FN6O6 — CID 53492681

About tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (PubChem CID 53492681) has the molecular formula C29H39FN6O6 and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
• PubChem CID: 53492681
• Molecular Formula: C29H39FN6O6
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.29
• IUPAC Name: tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccc(C(=O)N[C@@H]4CN[C@H](C(=O)N5CCCC5)C4)c(F)c3)no2)CC1
• InChI: InChI=1S/C29H39FN6O6/c1-29(2,3)41-28(39)36-12-8-20(9-13-36)40-17-24-33-25(34-42-24)18-6-7-21(22(30)14-18)26(37)32-19-15-23(31-16-19)27(38)35-10-4-5-11-35/h6-7,14,19-20,23,31H,4-5,8-13,15-17H2,1-3H3,(H,32,37)/t19-,23-/m0/s1
• InChIKey: KYTSHJDBQPLOFI-CVDCTZTESA-N
• XLogP: 2.87
• TPSA: 139.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate (CID 53492681) is tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccc(C(=O)N[C@@H]4CN[C@H](C(=O)N5CCCC5)C4)c(F)c3)no2)CC1.

What is the InChIKey of tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?

The InChIKey is KYTSHJDBQPLOFI-CVDCTZTESA-N. The full InChI is InChI=1S/C29H39FN6O6/c1-29(2,3)41-28(39)36-12-8-20(9-13-36)40-17-24-33-25(34-42-24)18-6-7-21(22(30)14-18)26(37)32-19-15-23(31-16-19)27(38)35-10-4-5-11-35/h6-7,14,19-20,23,31H,4-5,8-13,15-17H2,1-3H3,(H,32,37)/t19-,23-/m0/s1.

What are the key properties of tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate?

tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[3-fluoro-4-[[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]carbamoyl]phenyl]-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 53492681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).