tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate

C32H36FN3O6 — CID 140883229

About tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate (PubChem CID 140883229) has the molecular formula C32H36FN3O6 and a molecular weight of 577.65 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 140883229
• Molecular Formula: C32H36FN3O6
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.26
• IUPAC Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCCc3ccccn3)c2)[C@H](COc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C32H36FN3O6/c1-32(2,3)42-31(38)36-15-12-25(22(18-36)19-39-24-8-10-28-29(17-24)41-20-40-28)21-7-9-27(33)26(16-21)30(37)35-14-11-23-6-4-5-13-34-23/h4-10,13,16-17,22,25H,11-12,14-15,18-20H2,1-3H3,(H,35,37)/t22-,25-/m0/s1
• InChIKey: NONLHWMMDOLUFM-DHLKQENFSA-N
• XLogP: 5.34
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate (CID 140883229) is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCCc3ccccn3)c2)[C@H](COc2ccc3c(c2)OCO3)C1.

What is the InChIKey of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate?

The InChIKey is NONLHWMMDOLUFM-DHLKQENFSA-N. The full InChI is InChI=1S/C32H36FN3O6/c1-32(2,3)42-31(38)36-15-12-25(22(18-36)19-39-24-8-10-28-29(17-24)41-20-40-28)21-7-9-27(33)26(16-21)30(37)35-14-11-23-6-4-5-13-34-23/h4-10,13,16-17,22,25H,11-12,14-15,18-20H2,1-3H3,(H,35,37)/t22-,25-/m0/s1.

What are the key properties of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate?

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(2-pyridin-2-ylethylcarbamoyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140883229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).