methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate

C13H16N2O3S — CID 43422559

IUPACmethyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-8-15(11)12(16)9-19-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyRZLJBYLGYXGRJV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.34
Rot. Bonds4

About methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate

methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate (PubChem CID 43422559) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
PubChem CID43422559
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CSc1ccncc1
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-8-15(11)12(16)9-19-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3
InChIKeyRZLJBYLGYXGRJV-UHFFFAOYSA-N
XLogP1.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
methyl 4-(2-pyridin-4-ylsulfanylacetyl)morpholine-3-carboxylate
CID 115669932
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
methyl 1-(2-thiophen-2-ylsulfanylacetyl)piperidine-2-carboxylate
CID 78986623
methyl 1-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43410178
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
methyl (2S)-1-[3-(3,5-dichloro-4-hydroxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylate
CID 15056313
methyl 1-[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]pyrrolidine-2-carboxylate
CID 66483676

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate (CID 43422559) is methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CSc1ccncc1.
What is the InChIKey of methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate?
The InChIKey is RZLJBYLGYXGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-13(17)11-3-2-8-15(11)12(16)9-19-10-4-6-14-7-5-10/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate?
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 43422559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).