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

C33H38FN3O6 — CID 135184907

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3ccccn3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C33H38FN3O6/c1-33(2,3)43-32(39)37-15-12-27(24(19-37)20-40-26-8-10-29-30(18-26)42-21-41-29)22-7-9-28(34)23(16-22)17-31(38)36-14-11-25-6-4-5-13-35-25/h4-10,13,16,18,24,27H,11-12,14-15,17,19-21H2,1-3H3,(H,36,38)
InChIKeyKQACUMJHBJTLJV-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.27
Rot. Bonds9

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

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate (PubChem CID 135184907) has the molecular formula C33H38FN3O6 and a molecular weight of 591.68 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate
PubChem CID135184907
Molecular FormulaC33H38FN3O6
Molecular Weight591.68 g/mol
Exact Mass591.27
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3ccccn3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C33H38FN3O6/c1-33(2,3)43-32(39)37-15-12-27(24(19-37)20-40-26-8-10-29-30(18-26)42-21-41-29)22-7-9-28(34)23(16-22)17-31(38)36-14-11-25-6-4-5-13-35-25/h4-10,13,16,18,24,27H,11-12,14-15,17,19-21H2,1-3H3,(H,36,38)
InChIKeyKQACUMJHBJTLJV-UHFFFAOYSA-N
XLogP5.27
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.27
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-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate (CID 135184907) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)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-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3ccccn3)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-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is KQACUMJHBJTLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O6/c1-33(2,3)43-32(39)37-15-12-27(24(19-37)20-40-26-8-10-29-30(18-26)42-21-41-29)22-7-9-28(34)23(16-22)17-31(38)36-14-11-25-6-4-5-13-35-25/h4-10,13,16,18,24,27H,11-12,14-15,17,19-21H2,1-3H3,(H,36,38).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 591.68 g/mol, XLogP of 5.27, 9 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-(2-pyridin-2-ylethylamino)ethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).