(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate

C12H16N2O4S — CID 10334069

IUPAC(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCN1C(=O)CC(COS(C)(=O)=O)C1c1cccnc1
InChIInChI=1S/C12H16N2O4S/c1-14-11(15)6-10(8-18-19(2,16)17)12(14)9-4-3-5-13-7-9/h3-5,7,10,12H,6,8H2,1-2H3
InChIKeyZNFLXUGDVSCBSI-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.58
Rot. Bonds4

About (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate

(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate (PubChem CID 10334069) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate
PubChem CID10334069
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate
SMILESCN1C(=O)CC(COS(C)(=O)=O)C1c1cccnc1
InChIInChI=1S/C12H16N2O4S/c1-14-11(15)6-10(8-18-19(2,16)17)12(14)9-4-3-5-13-7-9/h3-5,7,10,12H,6,8H2,1-2H3
InChIKeyZNFLXUGDVSCBSI-UHFFFAOYSA-N
XLogP0.58
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
CID 96597128
methyl (3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylate
CID 58291565
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 98005945
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 16744276
2-methyl-N-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]benzenesulfonamide
CID 128977244
4-(aminomethyl)-1-ethyl-5-pyridin-3-ylpyrrolidin-2-one
CID 122360163
(4R,5S)-1-methyl-4-(1H-pyrazol-5-ylmethylamino)-5-pyridin-3-ylpyrrolidin-2-one
CID 167932575
1-methyl-2,6-dipyridin-3-ylpiperidin-4-one
CID 67052519
(4R,5S)-4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-1-methyl-5-pyridin-3-ylpyrrolidin-2-one;hydroiodide
CID 167938842
N-(3-aminopropyl)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 175604220

Frequently Asked Questions

What is the IUPAC name of (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate?
The IUPAC name of (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate (CID 10334069) is (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate.
What is the SMILES notation for (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate?
The canonical SMILES for (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate is CN1C(=O)CC(COS(C)(=O)=O)C1c1cccnc1.
What is the InChIKey of (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate?
The InChIKey is ZNFLXUGDVSCBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-14-11(15)6-10(8-18-19(2,16)17)12(14)9-4-3-5-13-7-9/h3-5,7,10,12H,6,8H2,1-2H3.
What are the key properties of (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate?
(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate has a molecular weight of 284.34 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl)methyl methanesulfonate is sourced from PubChem (CID 10334069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).