tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate

C13H16BrNO2 — CID 167486042

IUPACtert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(Br)cn1
InChIInChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)11-6-9(8-4-5-8)10(14)7-15-11/h6-8H,4-5H2,1-3H3
InChIKeyHVDIJTUNOBICTQ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate

tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate (PubChem CID 167486042) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate
PubChem CID167486042
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Nametert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(Br)cn1
InChIInChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)11-6-9(8-4-5-8)10(14)7-15-11/h6-8H,4-5H2,1-3H3
InChIKeyHVDIJTUNOBICTQ-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-4-methylpyridine-2-carboxylate
CID 131612137
tert-butyl 6-bromoisoquinoline-3-carboxylate
CID 133059720
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 5-(1-fluoroethyl)pyrazine-2-carboxylate
CID 118983845
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylic acid;methyl 8-methoxy-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]isoquinoline-3-carboxylate
CID 160872520
tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
CID 121339633
tert-butyl 1-[(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
CID 139487771
tert-butyl 5-propan-2-ylpyridine-2-carboxylate
CID 133061148
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate (CID 167486042) is tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc(C2CC2)c(Br)cn1.
What is the InChIKey of tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate?
The InChIKey is HVDIJTUNOBICTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(2,3)17-12(16)11-6-9(8-4-5-8)10(14)7-15-11/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate?
tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate has a molecular weight of 298.18 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-cyclopropylpyridine-2-carboxylate is sourced from PubChem (CID 167486042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).