methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate

C16H19NO5S — CID 99982077

IUPACmethyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C16H19NO5S/c1-21-14(18)10-23-13-7-8-17(9-13)15(19)11-3-5-12(6-4-11)16(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyBYUJICLCYZLDOZ-ZDUSSCGKSA-N
MW337.40 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate

methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate (PubChem CID 99982077) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
PubChem CID99982077
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C16H19NO5S/c1-21-14(18)10-23-13-7-8-17(9-13)15(19)11-3-5-12(6-4-11)16(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyBYUJICLCYZLDOZ-ZDUSSCGKSA-N
XLogP1.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3R)-1-(4-tert-butylbenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982581
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
methyl 2-[1-(furan-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264218
methyl 2-[(3S)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982564
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 155503093
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233
methyl 2-[(3R)-1-(2-phenyltriazole-4-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982434
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate (CID 99982077) is methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate is COC(=O)CS[C@H]1CCN(C(=O)c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is BYUJICLCYZLDOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-21-14(18)10-23-13-7-8-17(9-13)15(19)11-3-5-12(6-4-11)16(20)22-2/h3-6,13H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate?
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 337.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 99982077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).