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

C31H34FN3O6 — CID 135184979

IUPACtert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCc3ccccn3)c2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C31H34FN3O6/c1-31(2,3)41-30(37)35-13-11-24(21(17-35)18-38-23-8-10-27-28(15-23)40-19-39-27)20-7-9-26(32)25(14-20)29(36)34-16-22-6-4-5-12-33-22/h4-10,12,14-15,21,24H,11,13,16-19H2,1-3H3,(H,34,36)/t21-,24-/m0/s1
InChIKeyPYBAQOOKOOFUQC-URXFXBBRSA-N
MW563.63 g/mol
LogP5.30
Rot. Bonds7

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

tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate (PubChem CID 135184979) has the molecular formula C31H34FN3O6 and a molecular weight of 563.63 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
PubChem CID135184979
Molecular FormulaC31H34FN3O6
Molecular Weight563.63 g/mol
Exact Mass563.24
IUPAC Nametert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCc3ccccn3)c2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C31H34FN3O6/c1-31(2,3)41-30(37)35-13-11-24(21(17-35)18-38-23-8-10-27-28(15-23)40-19-39-27)20-7-9-26(32)25(14-20)29(36)34-16-22-6-4-5-12-33-22/h4-10,12,14-15,21,24H,11,13,16-19H2,1-3H3,(H,34,36)/t21-,24-/m0/s1
InChIKeyPYBAQOOKOOFUQC-URXFXBBRSA-N
XLogP5.30
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate (CID 135184979) is tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-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-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(C(=O)NCc3ccccn3)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-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?
The InChIKey is PYBAQOOKOOFUQC-URXFXBBRSA-N. The full InChI is InChI=1S/C31H34FN3O6/c1-31(2,3)41-30(37)35-13-11-24(21(17-35)18-38-23-8-10-27-28(15-23)40-19-39-27)20-7-9-26(32)25(14-20)29(36)34-16-22-6-4-5-12-33-22/h4-10,12,14-15,21,24H,11,13,16-19H2,1-3H3,(H,34,36)/t21-,24-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate has a molecular weight of 563.63 g/mol, XLogP of 5.30, 7 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-(pyridin-2-ylmethylcarbamoyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).