ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate

C13H17BrN2O2 — CID 79718437

IUPACethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ncc(Br)cc1C
InChIInChI=1S/C13H17BrN2O2/c1-3-18-13(17)11-5-4-6-16(11)12-9(2)7-10(14)8-15-12/h7-8,11H,3-6H2,1-2H3
InChIKeyOEOOCVCXBAVESQ-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.68
Rot. Bonds3

About ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate

ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 79718437) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID79718437
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Nameethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ncc(Br)cc1C
InChIInChI=1S/C13H17BrN2O2/c1-3-18-13(17)11-5-4-6-16(11)12-9(2)7-10(14)8-15-12/h7-8,11H,3-6H2,1-2H3
InChIKeyOEOOCVCXBAVESQ-UHFFFAOYSA-N
XLogP2.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(5-bromo-3-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103583949
ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
ethyl 1-(3-amino-5-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 114051037
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 136989684
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
1-(5-amino-3-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
CID 62477721
ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 79399934
ethyl 5-bromo-2-(5-bromo-3-chloro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxylate
CID 59765837
5-bromo-2-[2-(bromomethyl)piperidin-1-yl]-3-methylpyridine
CID 80676805
5-bromo-2-[2-(3-chloropropyl)pyrrolidin-1-yl]-3-methylpyridine
CID 79718453
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate (CID 79718437) is ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ncc(Br)cc1C.
What is the InChIKey of ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is OEOOCVCXBAVESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-18-13(17)11-5-4-6-16(11)12-9(2)7-10(14)8-15-12/h7-8,11H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate?
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 313.20 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 79718437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).