methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate

C11H13BrN2O2 — CID 123928049

IUPACmethyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-16-11(15)8-6-9(12)10(13-7-8)14-4-2-3-5-14/h6-7H,2-5H2,1H3
InChIKeyNVLSPUNEXRCLIG-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.23
Rot. Bonds2

About methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate

methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 123928049) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID123928049
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Namemethyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC2)c(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-16-11(15)8-6-9(12)10(13-7-8)14-4-2-3-5-14/h6-7H,2-5H2,1H3
InChIKeyNVLSPUNEXRCLIG-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate (CID 123928049) is methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate is COC(=O)c1cnc(N2CCCC2)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is NVLSPUNEXRCLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-16-11(15)8-6-9(12)10(13-7-8)14-4-2-3-5-14/h6-7H,2-5H2,1H3.
What are the key properties of methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate?
methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-6-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 123928049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).