methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate

C12H13BrN2O3S — CID 168670004

IUPACmethyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H13BrN2O3S/c1-18-12(17)11-9(3-8(13)4-14-11)15-5-7(6-19)2-10(15)16/h3-4,7,19H,2,5-6H2,1H3
InChIKeyNJCXXLULXLZFFJ-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.91
Rot. Bonds3

About methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate

methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate (PubChem CID 168670004) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
PubChem CID168670004
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Namemethyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(Br)cc1N1CC(CS)CC1=O
InChIInChI=1S/C12H13BrN2O3S/c1-18-12(17)11-9(3-8(13)4-14-11)15-5-7(6-19)2-10(15)16/h3-4,7,19H,2,5-6H2,1H3
InChIKeyNJCXXLULXLZFFJ-UHFFFAOYSA-N
XLogP1.91
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylate
CID 168666675
methyl 5-bromo-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyridine-2-carboxylate
CID 168708408
methyl 5-bromo-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696387
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
CID 168661089
1-(2-amino-5-bromo-3-pyridinyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663950
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
1-(2-amino-5-bromo-3-pyridinyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505981
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
4-(aminomethyl)-1-(5-bromo-2-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168659739
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate (CID 168670004) is methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate is COC(=O)c1ncc(Br)cc1N1CC(CS)CC1=O.
What is the InChIKey of methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate?
The InChIKey is NJCXXLULXLZFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-18-12(17)11-9(3-8(13)4-14-11)15-5-7(6-19)2-10(15)16/h3-4,7,19H,2,5-6H2,1H3.
What are the key properties of methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate?
methyl 5-bromo-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate has a molecular weight of 345.22 g/mol, XLogP of 1.91, 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-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 168670004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).