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

C30H35FN4O6 — CID 140883211

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

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 140883211) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 140883211
• Molecular Formula: C30H35FN4O6
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.25
• IUPAC Name: tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCCc3cnc[nH]3)c2)[C@H](COc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C30H35FN4O6/c1-30(2,3)41-29(37)35-11-9-23(20(15-35)16-38-22-5-7-26-27(13-22)40-18-39-26)19-4-6-25(31)24(12-19)28(36)33-10-8-21-14-32-17-34-21/h4-7,12-14,17,20,23H,8-11,15-16,18H2,1-3H3,(H,32,34)(H,33,36)/t20-,23-/m0/s1
• InChIKey: PXVATUXVSMJNDR-REWPJTCUSA-N
• XLogP: 4.67
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	4.67
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-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate (CID 140883211) is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]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-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCCc3cnc[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-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?

The InChIKey is PXVATUXVSMJNDR-REWPJTCUSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-30(2,3)41-29(37)35-11-9-23(20(15-35)16-38-22-5-7-26-27(13-22)40-18-39-26)19-4-6-25(31)24(12-19)28(36)33-10-8-21-14-32-17-34-21/h4-7,12-14,17,20,23H,8-11,15-16,18H2,1-3H3,(H,32,34)(H,33,36)/t20-,23-/m0/s1.

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

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 4.67, 8 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-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140883211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).