methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate

C13H18N2O4S — CID 60865617

IUPACmethyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)12-6-4-9-15(12)20(17,18)10-7-11-5-2-3-8-14-11/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyDOLQVLVOVQMIBL-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.59
Rot. Bonds5

About methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate

methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 60865617) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID60865617
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)CCc1ccccn1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)12-6-4-9-15(12)20(17,18)10-7-11-5-2-3-8-14-11/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyDOLQVLVOVQMIBL-UHFFFAOYSA-N
XLogP0.59
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 43624427
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
methyl (2R)-1-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxylate
CID 94335033
3-[1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-2-yl]propan-1-amine
CID 63767385
methyl 4-(2-pyridin-2-ylethylsulfonyl)morpholine-2-carboxylate
CID 78926034
2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
CID 106742336
1-[1-(2-pyridin-2-ylethylsulfonyl)piperidin-2-yl]ethanamine
CID 63255259
ethyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylate
CID 23959675
(2S)-1-methylsulfonyl-N-(3-pyridin-2-ylpropyl)pyrrolidine-2-carboxamide
CID 118792152
(2R,4R)-4-hydroxy-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000801
2-(1-methoxypiperidin-4-yl)-N-(2-pyridin-2-ylethylsulfonyl)acetamide
CID 167762869
(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate (CID 60865617) is methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)CCc1ccccn1.
What is the InChIKey of methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is DOLQVLVOVQMIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)12-6-4-9-15(12)20(17,18)10-7-11-5-2-3-8-14-11/h2-3,5,8,12H,4,6-7,9-10H2,1H3.
What are the key properties of methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate?
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 60865617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).