tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C15H20BrFN2O4 — CID 171650156

IUPACtert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(Br)cn1
InChIInChI=1S/C15H20BrFN2O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-7-10(17)9(16)8-18-11/h7-8H,1-6H3
InChIKeyNURTUCLSLWVBDP-UHFFFAOYSA-N
MW391.24 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171650156) has the molecular formula C15H20BrFN2O4 and a molecular weight of 391.24 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171650156
Molecular FormulaC15H20BrFN2O4
Molecular Weight391.24 g/mol
Exact Mass390.06
IUPAC Nametert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(Br)cn1
InChIInChI=1S/C15H20BrFN2O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-7-10(17)9(16)8-18-11/h7-8H,1-6H3
InChIKeyNURTUCLSLWVBDP-UHFFFAOYSA-N
XLogP4.66
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171650156) is tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(F)c(Br)cn1.
What is the InChIKey of tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NURTUCLSLWVBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O4/c1-14(2,3)22-12(20)19(13(21)23-15(4,5)6)11-7-10(17)9(16)8-18-11/h7-8H,1-6H3.
What are the key properties of tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 391.24 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-4-fluoro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171650156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).