tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate

C19H23BrFN3O2 — CID 135145745

IUPACtert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(Br)cc23)C1
InChIInChI=1S/C19H23BrFN3O2/c1-19(2,3)26-18(25)23-13-5-4-8-24(11-13)16-6-7-22-17-14(16)9-12(20)10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyQIUFSSUJRBWJOI-CYBMUJFWSA-N
MW424.31 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate (PubChem CID 135145745) has the molecular formula C19H23BrFN3O2 and a molecular weight of 424.31 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
PubChem CID135145745
Molecular FormulaC19H23BrFN3O2
Molecular Weight424.31 g/mol
Exact Mass423.10
IUPAC Nametert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(Br)cc23)C1
InChIInChI=1S/C19H23BrFN3O2/c1-19(2,3)26-18(25)23-13-5-4-8-24(11-13)16-6-7-22-17-14(16)9-12(20)10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyQIUFSSUJRBWJOI-CYBMUJFWSA-N
XLogP4.63
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate (CID 135145745) is tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(Br)cc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate?
The InChIKey is QIUFSSUJRBWJOI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23BrFN3O2/c1-19(2,3)26-18(25)23-13-5-4-8-24(11-13)16-6-7-22-17-14(16)9-12(20)10-15(17)21/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 424.31 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(6-bromo-8-fluoroquinolin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 135145745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).