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

C29H33FN4O6 — CID 140883222

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

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate (PubChem CID 140883222) has the molecular formula C29H33FN4O6 and a molecular weight of 552.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
• PubChem CID: 140883222
• Molecular Formula: C29H33FN4O6
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.24
• IUPAC Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCc3ncc[nH]3)c2)[C@H](COc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C29H33FN4O6/c1-29(2,3)40-28(36)34-11-8-21(19(15-34)16-37-20-5-7-24-25(13-20)39-17-38-24)18-4-6-23(30)22(12-18)27(35)33-14-26-31-9-10-32-26/h4-7,9-10,12-13,19,21H,8,11,14-17H2,1-3H3,(H,31,32)(H,33,35)/t19-,21-/m0/s1
• InChIKey: QEDWTECBIWNBSR-FPOVZHCZSA-N
• XLogP: 4.63
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
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-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate (CID 140883222) is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCc3ncc[nH]3)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-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?

The InChIKey is QEDWTECBIWNBSR-FPOVZHCZSA-N. The full InChI is InChI=1S/C29H33FN4O6/c1-29(2,3)40-28(36)34-11-8-21(19(15-34)16-37-20-5-7-24-25(13-20)39-17-38-24)18-4-6-23(30)22(12-18)27(35)33-14-26-31-9-10-32-26/h4-7,9-10,12-13,19,21H,8,11,14-17H2,1-3H3,(H,31,32)(H,33,35)/t19-,21-/m0/s1.

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

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate has a molecular weight of 552.60 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 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-(1H-imidazol-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140883222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).