tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate

C15H21BrN2O4 — CID 175134235

IUPACtert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)Oc1cc(Br)cnc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O4/c1-14(2,3)18-13(20)21-10-7-9(16)8-17-11(10)12(19)22-15(4,5)6/h7-8H,1-6H3,(H,18,20)
InChIKeyANAGCHUZGJYMNT-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate

tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate (PubChem CID 175134235) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate
PubChem CID175134235
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Nametert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate
SMILESCC(C)(C)NC(=O)Oc1cc(Br)cnc1C(=O)OC(C)(C)C
InChIInChI=1S/C15H21BrN2O4/c1-14(2,3)18-13(20)21-10-7-9(16)8-17-11(10)12(19)22-15(4,5)6/h7-8H,1-6H3,(H,18,20)
InChIKeyANAGCHUZGJYMNT-UHFFFAOYSA-N
XLogP3.69
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-(3-amino-5-bromo-2-pyridinyl)carbamate
CID 66820532
2-(4-bromophenyl)propan-2-yl N-tert-butylcarbamate
CID 174613985
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
tert-butyl 5-hydroxy-3-iodopyridine-2-carboxylate
CID 133063899
tert-butyl 5-amino-3-hydroxypyridine-2-carboxylate
CID 133060838
tert-butyl N-[2-(5-bromo-2-carbamoyl-3-pyridinyl)phenyl]carbamate
CID 69363019
tert-butyl 6-bromo-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 163253778
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
(5-bromo-4-chloro-2-fluorophenyl) N-tert-butylcarbamate
CID 175573309
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate (CID 175134235) is tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate is CC(C)(C)NC(=O)Oc1cc(Br)cnc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate?
The InChIKey is ANAGCHUZGJYMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-14(2,3)18-13(20)21-10-7-9(16)8-17-11(10)12(19)22-15(4,5)6/h7-8H,1-6H3,(H,18,20).
What are the key properties of tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate?
tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate has a molecular weight of 373.25 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-(tert-butylcarbamoyloxy)pyridine-2-carboxylate is sourced from PubChem (CID 175134235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).