potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride

C30H44BBrF3KN4O6 — CID 159363997

IUPACpotassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cn1.CC(C)(C)OC(=O)Nc1ccc(C2CCOCC2)cn1.FB(F)C1CCOCC1.[F-].[K+]
InChIInChI=1S/C15H22N2O3.C10H13BrN2O2.C5H9BF2O.FH.K/c1-15(2,3)20-14(18)17-13-5-4-12(10-16-13)11-6-8-19-9-7-11;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;7-6(8)5-1-3-9-4-2-5;;/h4-5,10-11H,6-9H2,1-3H3,(H,16,17,18);4-6H,1-3H3,(H,12,13,14);5H,1-4H2;1H;/q;;;;+1/p-1
InChIKeyXJNJZYAGLLYFTI-UHFFFAOYSA-M
MW743.51 g/mol
LogP2.12
Rot. Bonds4

About potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride

potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride (PubChem CID 159363997) has the molecular formula C30H44BBrF3KN4O6 and a molecular weight of 743.51 g/mol. Its IUPAC name is potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride.

Molecular Properties

Compound Namepotassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride
PubChem CID159363997
Molecular FormulaC30H44BBrF3KN4O6
Molecular Weight743.51 g/mol
Exact Mass742.21
IUPAC Namepotassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cn1.CC(C)(C)OC(=O)Nc1ccc(C2CCOCC2)cn1.FB(F)C1CCOCC1.[F-].[K+]
InChIInChI=1S/C15H22N2O3.C10H13BrN2O2.C5H9BF2O.FH.K/c1-15(2,3)20-14(18)17-13-5-4-12(10-16-13)11-6-8-19-9-7-11;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;7-6(8)5-1-3-9-4-2-5;;/h4-5,10-11H,6-9H2,1-3H3,(H,16,17,18);4-6H,1-3H3,(H,12,13,14);5H,1-4H2;1H;/q;;;;+1/p-1
InChIKeyXJNJZYAGLLYFTI-UHFFFAOYSA-M
XLogP2.12
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-cyclopropyl-2-pyridinyl)carbamate;formic acid
CID 145262519
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
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tert-butyl N-(5-morpholin-3-yl-2-pyridinyl)carbamate
CID 130003117
N-(5-bromo-2-pyridinyl)-2-(oxan-4-yl)acetamide
CID 115274048
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
tert-butyl N-[5-[(4,5-dibromofuran-2-yl)methylamino]-2-pyridinyl]carbamate
CID 107243072
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
CID 146627934
tert-butyl N-[5-[(1-methylpiperidin-4-yl)methylamino]-2-pyridinyl]carbamate
CID 107243097
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[2-(oxan-4-ylmethylamino)phenyl]carbamate
CID 107240362

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride?
The IUPAC name of potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride (CID 159363997) is potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride.
What is the SMILES notation for potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride?
The canonical SMILES for potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride is CC(C)(C)OC(=O)Nc1ccc(Br)cn1.CC(C)(C)OC(=O)Nc1ccc(C2CCOCC2)cn1.FB(F)C1CCOCC1.[F-].[K+].
What is the InChIKey of potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride?
The InChIKey is XJNJZYAGLLYFTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N2O3.C10H13BrN2O2.C5H9BF2O.FH.K/c1-15(2,3)20-14(18)17-13-5-4-12(10-16-13)11-6-8-19-9-7-11;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;7-6(8)5-1-3-9-4-2-5;;/h4-5,10-11H,6-9H2,1-3H3,(H,16,17,18);4-6H,1-3H3,(H,12,13,14);5H,1-4H2;1H;/q;;;;+1/p-1.
What are the key properties of potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride?
potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride has a molecular weight of 743.51 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(oxan-4-yl)-2-pyridinyl]carbamate;difluoro(oxan-4-yl)borane;fluoride is sourced from PubChem (CID 159363997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).