tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate

C31H37FN4O6 — CID 135184897

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3cn[nH]c3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C31H37FN4O6/c1-31(2,3)42-30(38)36-11-9-25(23(17-36)18-39-24-5-7-27-28(14-24)41-19-40-27)21-4-6-26(32)22(12-21)13-29(37)33-10-8-20-15-34-35-16-20/h4-7,12,14-16,23,25H,8-11,13,17-19H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyUXURFVVDDYENAQ-UHFFFAOYSA-N
MW580.66 g/mol
LogP4.60
Rot. Bonds9

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate (PubChem CID 135184897) has the molecular formula C31H37FN4O6 and a molecular weight of 580.66 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
PubChem CID135184897
Molecular FormulaC31H37FN4O6
Molecular Weight580.66 g/mol
Exact Mass580.27
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3cn[nH]c3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C31H37FN4O6/c1-31(2,3)42-30(38)36-11-9-25(23(17-36)18-39-24-5-7-27-28(14-24)41-19-40-27)21-4-6-26(32)22(12-21)13-29(37)33-10-8-20-15-34-35-16-20/h4-7,12,14-16,23,25H,8-11,13,17-19H2,1-3H3,(H,33,37)(H,34,35)
InChIKeyUXURFVVDDYENAQ-UHFFFAOYSA-N
XLogP4.60
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate with MolForge

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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-(1H-pyrazol-4-yl)ethylamino]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-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate (CID 135184897) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]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-(1H-pyrazol-4-yl)ethylamino]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-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(CC(=O)NCCc3cn[nH]c3)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-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate?
The InChIKey is UXURFVVDDYENAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O6/c1-31(2,3)42-30(38)36-11-9-25(23(17-36)18-39-24-5-7-27-28(14-24)41-19-40-27)21-4-6-26(32)22(12-21)13-29(37)33-10-8-20-15-34-35-16-20/h4-7,12,14-16,23,25H,8-11,13,17-19H2,1-3H3,(H,33,37)(H,34,35).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-oxo-2-[2-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 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-(1H-pyrazol-4-yl)ethylamino]ethyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).