methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C12H15NO4S — CID 86264218

IUPACmethyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2ccco2)C1
InChIInChI=1S/C12H15NO4S/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyALEFDVAAUKMZJZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 86264218) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID86264218
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CSC1CCN(C(=O)c2ccco2)C1
InChIInChI=1S/C12H15NO4S/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyALEFDVAAUKMZJZ-UHFFFAOYSA-N
XLogP1.40
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949
methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
methyl 4-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820105
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
furan-2-yl-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686874
furan-2-yl-[4-(2-methoxyethyl)piperidin-1-yl]methanone
CID 53150870
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226
1-(furan-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568035

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 86264218) is methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CSC1CCN(C(=O)c2ccco2)C1.
What is the InChIKey of methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ALEFDVAAUKMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-16-11(14)8-18-9-4-5-13(7-9)12(15)10-3-2-6-17-10/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 269.32 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 86264218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).