methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate

C13H15BrN2O4 — CID 47340294

IUPACmethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C13H15BrN2O4/c1-20-13(19)9-4-5-15(6-9)12(18)8-16-7-10(14)2-3-11(16)17/h2-3,7,9H,4-6,8H2,1H3
InChIKeyNIGGJBVAGWJEEA-UHFFFAOYSA-N
MW343.18 g/mol
LogP0.63
Rot. Bonds3

About methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate

methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 47340294) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate
PubChem CID47340294
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Namemethyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1
InChIInChI=1S/C13H15BrN2O4/c1-20-13(19)9-4-5-15(6-9)12(18)8-16-7-10(14)2-3-11(16)17/h2-3,7,9H,4-6,8H2,1H3
InChIKeyNIGGJBVAGWJEEA-UHFFFAOYSA-N
XLogP0.63
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate (CID 47340294) is methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)Cn2cc(Br)ccc2=O)C1.
What is the InChIKey of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is NIGGJBVAGWJEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-20-13(19)9-4-5-15(6-9)12(18)8-16-7-10(14)2-3-11(16)17/h2-3,7,9H,4-6,8H2,1H3.
What are the key properties of methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 343.18 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 47340294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).