methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

C14H19NO4S — CID 99981985

IUPACmethyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C14H19NO4S/c1-9-6-12(10(2)19-9)14(17)15-5-4-11(7-15)20-8-13(16)18-3/h6,11H,4-5,7-8H2,1-3H3/t11-/m1/s1
InChIKeyZEWPGGNCNIOSRA-LLVKDONJSA-N
MW297.38 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99981985) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99981985
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)oc2C)C1
InChIInChI=1S/C14H19NO4S/c1-9-6-12(10(2)19-9)14(17)15-5-4-11(7-15)20-8-13(16)18-3/h6,11H,4-5,7-8H2,1-3H3/t11-/m1/s1
InChIKeyZEWPGGNCNIOSRA-LLVKDONJSA-N
XLogP2.02
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981951
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
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate
CID 71809163
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
(2,5-dimethylfuran-3-yl)-[4-(ethylamino)-3-methylpiperidin-1-yl]methanone
CID 114498416
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
(2,5-dimethylfuran-3-yl)-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480756
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99981985) is methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)oc2C)C1.
What is the InChIKey of methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is ZEWPGGNCNIOSRA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9-6-12(10(2)19-9)14(17)15-5-4-11(7-15)20-8-13(16)18-3/h6,11H,4-5,7-8H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 297.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99981985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).