tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate

C16H17BrN2O2 — CID 68619969

IUPACtert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12/h4-10H,1-3H3,(H,19,20)
InChIKeyJMULCNBHHJNUEU-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate

tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate (PubChem CID 68619969) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate
PubChem CID68619969
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Nametert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12/h4-10H,1-3H3,(H,19,20)
InChIKeyJMULCNBHHJNUEU-UHFFFAOYSA-N
XLogP4.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-{4-[(pyridin-4-yl)methyl]phenyl}carbamate
CID 673870
Ethyl 4-(4-pyridinylmethyl)phenylcarbamate
CID 1508484
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
5-(benzylamino)pentyl N-(3-bromo-4-pyridinyl)carbamate
CID 145951391
tert-Butyl 4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901778
tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854609
3-pyridin-3-ylpropyl N-(4-bromophenyl)carbamate
CID 49780187
US10174049, Example 26
CID 134411641
tert-Butyl (5-bromopyridin-3-yl)carbamate
CID 11403050
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate (CID 68619969) is tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cncc(Br)c2)cc1.
What is the InChIKey of tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate?
The InChIKey is JMULCNBHHJNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-16(2,3)21-15(20)19-14-6-4-11(5-7-14)12-8-13(17)10-18-9-12/h4-10H,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate?
tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate has a molecular weight of 349.23 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-bromo-3-pyridinyl)phenyl]carbamate is sourced from PubChem (CID 68619969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).