methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate

C12H15NO6S — CID 106672231

IUPACmethyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C12H15NO6S/c1-19-12(16)8-2-4-9(5-3-8)20(17,18)13-6-10(14)11(15)7-13/h2-5,10-11,14-15H,6-7H2,1H3
InChIKeyCRHDRPVYNIVOKS-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.80
Rot. Bonds3

About methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate

methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 106672231) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
PubChem CID106672231
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Namemethyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C12H15NO6S/c1-19-12(16)8-2-4-9(5-3-8)20(17,18)13-6-10(14)11(15)7-13/h2-5,10-11,14-15H,6-7H2,1H3
InChIKeyCRHDRPVYNIVOKS-UHFFFAOYSA-N
XLogP-0.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-methoxycarbonylphenyl)sulfonylazetidin-3-yl]acetic acid
CID 64616409
methyl 4-piperidin-1-ylsulfonylbenzoate
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4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 106668323
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
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methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
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methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
methyl 4-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)sulfonyl]benzoate
CID 126855619
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
methyl 4-[3-(triazol-2-yl)pyrrolidin-1-yl]sulfonylbenzoate
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methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate (CID 106672231) is methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is CRHDRPVYNIVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-19-12(16)8-2-4-9(5-3-8)20(17,18)13-6-10(14)11(15)7-13/h2-5,10-11,14-15H,6-7H2,1H3.
What are the key properties of methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate?
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 301.32 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 106672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).