methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate

C15H18N2O6S2 — CID 99982735

IUPACmethyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C15H18N2O6S2/c1-16-12-7-11(3-4-13(12)23-15(16)19)25(20,21)17-6-5-10(8-17)24-9-14(18)22-2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeyGCEDPOFRSIFCPA-SNVBAGLBSA-N
MW386.45 g/mol
LogP0.80
Rot. Bonds5

About methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982735) has the molecular formula C15H18N2O6S2 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982735
Molecular FormulaC15H18N2O6S2
Molecular Weight386.45 g/mol
Exact Mass386.06
IUPAC Namemethyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1
InChIInChI=1S/C15H18N2O6S2/c1-16-12-7-11(3-4-13(12)23-15(16)19)25(20,21)17-6-5-10(8-17)24-9-14(18)22-2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m1/s1
InChIKeyGCEDPOFRSIFCPA-SNVBAGLBSA-N
XLogP0.80
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate with MolForge

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Related Compounds

3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
methyl 2-[(3S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982681
methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 100706107
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 70772423
3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 129357707
5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 90593251
3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 91815124
5-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982735) is methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1.
What is the InChIKey of methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is GCEDPOFRSIFCPA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N2O6S2/c1-16-12-7-11(3-4-13(12)23-15(16)19)25(20,21)17-6-5-10(8-17)24-9-14(18)22-2/h3-4,7,10H,5-6,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 386.45 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).