methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate

C17H19F2NO6S — CID 97349315

IUPACmethyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCOC[C@H]2[C@@H]2CCCC2=O)cc(F)c1F
InChIInChI=1S/C17H19F2NO6S/c1-25-17(22)12-7-10(8-13(18)16(12)19)27(23,24)20-5-6-26-9-14(20)11-3-2-4-15(11)21/h7-8,11,14H,2-6,9H2,1H3/t11-,14-/m0/s1
InChIKeyZLPOLWUYTOINJL-FZMZJTMJSA-N
MW403.40 g/mol
LogP1.51
Rot. Bonds4

About methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate

methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate (PubChem CID 97349315) has the molecular formula C17H19F2NO6S and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate
PubChem CID97349315
Molecular FormulaC17H19F2NO6S
Molecular Weight403.40 g/mol
Exact Mass403.09
IUPAC Namemethyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCOC[C@H]2[C@@H]2CCCC2=O)cc(F)c1F
InChIInChI=1S/C17H19F2NO6S/c1-25-17(22)12-7-10(8-13(18)16(12)19)27(23,24)20-5-6-26-9-14(20)11-3-2-4-15(11)21/h7-8,11,14H,2-6,9H2,1H3/t11-,14-/m0/s1
InChIKeyZLPOLWUYTOINJL-FZMZJTMJSA-N
XLogP1.51
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate with MolForge

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Related Compounds

2-[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-2-yl]cyclohexan-1-one
CID 136531002
2-(4-isoquinolin-5-ylsulfonylmorpholin-3-yl)cyclopentan-1-one
CID 127804839
methyl 5-(2-azabicyclo[4.1.0]heptan-2-ylsulfonyl)-2,3,4-trifluorobenzoate
CID 136561862
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
(2-oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid
CID 146108667
2-[1-(benzenesulfonyl)piperidin-2-yl]cyclopentan-1-one
CID 79535712
2-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-one
CID 79539689
2,3-difluoro-5-[2-(furan-2-yl)azepan-1-yl]sulfonylbenzoic acid
CID 167896052
2,2-dimethyl-N-[(2S)-1-oxo-1-[(3R)-3-[(1S)-2-oxocyclohexyl]morpholin-4-yl]propan-2-yl]propanamide
CID 99714458
(3R,4S)-3-[(2R)-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]oxan-4-ol
CID 100687856
methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 779059

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate (CID 97349315) is methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCOC[C@H]2[C@@H]2CCCC2=O)cc(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate?
The InChIKey is ZLPOLWUYTOINJL-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H19F2NO6S/c1-25-17(22)12-7-10(8-13(18)16(12)19)27(23,24)20-5-6-26-9-14(20)11-3-2-4-15(11)21/h7-8,11,14H,2-6,9H2,1H3/t11-,14-/m0/s1.
What are the key properties of methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate?
methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate has a molecular weight of 403.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-5-[(3R)-3-[(1S)-2-oxocyclopentyl]morpholin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 97349315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).