tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate

C32H36FN3O6 — CID 135184992

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCc3ccccn3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C32H36FN3O6/c1-32(2,3)42-31(38)36-13-11-26(23(18-36)19-39-25-8-10-28-29(16-25)41-20-40-28)21-7-9-27(33)22(14-21)15-30(37)35-17-24-6-4-5-12-34-24/h4-10,12,14,16,23,26H,11,13,15,17-20H2,1-3H3,(H,35,37)
InChIKeyFBWAIRDPVIDTMY-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.23
Rot. Bonds8

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate (PubChem CID 135184992) has the molecular formula C32H36FN3O6 and a molecular weight of 577.65 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate
PubChem CID135184992
Molecular FormulaC32H36FN3O6
Molecular Weight577.65 g/mol
Exact Mass577.26
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCc3ccccn3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C32H36FN3O6/c1-32(2,3)42-31(38)36-13-11-26(23(18-36)19-39-25-8-10-28-29(16-25)41-20-40-28)21-7-9-27(33)22(14-21)15-30(37)35-17-24-6-4-5-12-34-24/h4-10,12,14,16,23,26H,11,13,15,17-20H2,1-3H3,(H,35,37)
InChIKeyFBWAIRDPVIDTMY-UHFFFAOYSA-N
XLogP5.23
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate (CID 135184992) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCc3ccccn3)c2)C(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is FBWAIRDPVIDTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O6/c1-32(2,3)42-31(38)36-13-11-26(23(18-36)19-39-25-8-10-28-29(16-25)41-20-40-28)21-7-9-27(33)22(14-21)15-30(37)35-17-24-6-4-5-12-34-24/h4-10,12,14,16,23,26H,11,13,15,17-20H2,1-3H3,(H,35,37).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).