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

C12H16N2O4S — CID 99981951

IUPACmethyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)on2)C1
InChIInChI=1S/C12H16N2O4S/c1-8-5-10(13-18-8)12(16)14-4-3-9(6-14)19-7-11(15)17-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyMUOYMLZANOPNPU-SECBINFHSA-N
MW284.34 g/mol
LogP1.10
Rot. Bonds4

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

methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99981951) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
PubChem CID99981951
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)on2)C1
InChIInChI=1S/C12H16N2O4S/c1-8-5-10(13-18-8)12(16)14-4-3-9(6-14)19-7-11(15)17-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m1/s1
InChIKeyMUOYMLZANOPNPU-SECBINFHSA-N
XLogP1.10
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
methyl 1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
CID 78919150
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
(4-amino-3-ethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 81457893
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
(4-chloropiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 66155616
(3-chloro-4-methylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 102961313
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate (CID 99981951) is methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)c2cc(C)on2)C1.
What is the InChIKey of methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is MUOYMLZANOPNPU-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-5-10(13-18-8)12(16)14-4-3-9(6-14)19-7-11(15)17-2/h5,9H,3-4,6-7H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 284.34 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99981951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).