[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate

C13H11BrN2O2 — CID 95908461

IUPAC[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cncc(Br)c1)c1ccccn1
InChIInChI=1S/C13H11BrN2O2/c1-9(12-4-2-3-5-16-12)18-13(17)10-6-11(14)8-15-7-10/h2-9H,1H3/t9-/m0/s1
InChIKeyIKKAGZPNADFLBM-VIFPVBQESA-N
MW307.15 g/mol
LogP3.16
Rot. Bonds3

About [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate

[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate (PubChem CID 95908461) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate
PubChem CID95908461
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate
SMILESC[C@H](OC(=O)c1cncc(Br)c1)c1ccccn1
InChIInChI=1S/C13H11BrN2O2/c1-9(12-4-2-3-5-16-12)18-13(17)10-6-11(14)8-15-7-10/h2-9H,1H3/t9-/m0/s1
InChIKeyIKKAGZPNADFLBM-VIFPVBQESA-N
XLogP3.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-pyridin-2-ylethyl] 4-carbamoylbenzoate
CID 95908447
1-pyridin-2-ylethyl propanoate
CID 141268318
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 8871469
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 55417430
1-pyridin-2-ylethyl 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 75505001
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 16522991
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5-bromopyridine-3-carboxylate
CID 9202698
1-(5-bromo-3-pyridinyl)-2-methylpropan-1-one
CID 20782622
2-(5-bromo-3-pyridinyl)-1-pyridin-2-ylethanol
CID 104799817
1-pyridin-2-ylethyl N-(aminomethylidene)carbamate
CID 91804895
phenacyl 5-bromopyridine-3-carboxylate
CID 2586792
1-(5-bromo-3-pyridinyl)ethanone
CID 820423

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate (CID 95908461) is [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate is C[C@H](OC(=O)c1cncc(Br)c1)c1ccccn1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is IKKAGZPNADFLBM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9(12-4-2-3-5-16-12)18-13(17)10-6-11(14)8-15-7-10/h2-9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate?
[(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 307.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 95908461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).