methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate

C12H12BrN3O4 — CID 168696387

IUPACmethyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(C(N)=O)CC1=O
InChIInChI=1S/C12H12BrN3O4/c1-20-12(19)10-8(3-7(13)4-15-10)16-5-6(11(14)18)2-9(16)17/h3-4,6H,2,5H2,1H3,(H2,14,18)
InChIKeyLGAUBLXJIGGJAX-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.47
Rot. Bonds3

About methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate

methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (PubChem CID 168696387) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
PubChem CID168696387
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Namemethyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(C(N)=O)CC1=O
InChIInChI=1S/C12H12BrN3O4/c1-20-12(19)10-8(3-7(13)4-15-10)16-5-6(11(14)18)2-9(16)17/h3-4,6H,2,5H2,1H3,(H2,14,18)
InChIKeyLGAUBLXJIGGJAX-UHFFFAOYSA-N
XLogP0.47
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
CID 168670004
methyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696475
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
1-(5-bromo-3-fluoro-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168697582
methyl 5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-6-(methylamino)pyridine-3-carboxylate
CID 168696363
methyl 2-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168696464
1-(2-amino-5-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696923
methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
CID 168696674
1-(6-methoxy-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696979
1-(5-bromo-3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168697511
1-(2-bromo-5-chloro-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168698278

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate (CID 168696387) is methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1N1CC(C(N)=O)CC1=O.
What is the InChIKey of methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
The InChIKey is LGAUBLXJIGGJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-20-12(19)10-8(3-7(13)4-15-10)16-5-6(11(14)18)2-9(16)17/h3-4,6H,2,5H2,1H3,(H2,14,18).
What are the key properties of methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate?
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate has a molecular weight of 342.15 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 168696387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).