methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate

C14H19NO5S — CID 142526570

IUPACmethyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](CO)C2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)12-5-2-6-13(8-12)21(18,19)15-7-3-4-11(9-15)10-16/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3/t11-/m1/s1
InChIKeyRPRKRPHFQAPWFG-LLVKDONJSA-N
MW313.38 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate

methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 142526570) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID142526570
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](CO)C2)c1
InChIInChI=1S/C14H19NO5S/c1-20-14(17)12-5-2-6-13(8-12)21(18,19)15-7-3-4-11(9-15)10-16/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3/t11-/m1/s1
InChIKeyRPRKRPHFQAPWFG-LLVKDONJSA-N
XLogP0.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
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azetidin-1-yl-[3-[(3R)-3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanone
CID 99938997
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
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methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
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methyl 3-piperazin-1-ylsulfonylbenzoate
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[1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62370440
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
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4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate (CID 142526570) is methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](CO)C2)c1.
What is the InChIKey of methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is RPRKRPHFQAPWFG-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-14(17)12-5-2-6-13(8-12)21(18,19)15-7-3-4-11(9-15)10-16/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3/t11-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate?
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 313.38 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 142526570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).