tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate

C16H18BrNO2 — CID 11067667

IUPACtert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Br)cc2)=CC1
InChIInChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-10H,11H2,1-3H3
InChIKeyLVDIYIWBNRDCLS-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.60
Rot. Bonds1

About tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate

tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate (PubChem CID 11067667) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
PubChem CID11067667
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Nametert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2ccc(Br)cc2)=CC1
InChIInChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-10H,11H2,1-3H3
InChIKeyLVDIYIWBNRDCLS-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[6-(1-hydroxyethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
CID 140595954
tert-butyl 4-[6-(methylsulfonyloxymethyl)-3-pyridinyl]-2H-pyridine-1-carboxylate
CID 86671556
tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67391440
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(2-amino-4-bromo-5-chloroanilino)-2H-pyridine-1-carboxylate
CID 172697267
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
CID 141100817
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
CID 121435190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate (CID 11067667) is tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2ccc(Br)cc2)=CC1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate?
The InChIKey is LVDIYIWBNRDCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-16(2,3)20-15(19)18-10-8-13(9-11-18)12-4-6-14(17)7-5-12/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate has a molecular weight of 336.23 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11067667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).