methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate

C13H18N2O5S — CID 103355097

IUPACmethyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H18N2O5S/c1-13(17)5-6-15(8-13)21(18,19)11-4-3-9(14)7-10(11)12(16)20-2/h3-4,7,17H,5-6,8,14H2,1-2H3
InChIKeyGJVLUWPZBZLZBK-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.20
Rot. Bonds3

About methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate

methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate (PubChem CID 103355097) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
PubChem CID103355097
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)N1CCC(C)(O)C1
InChIInChI=1S/C13H18N2O5S/c1-13(17)5-6-15(8-13)21(18,19)11-4-3-9(14)7-10(11)12(16)20-2/h3-4,7,17H,5-6,8,14H2,1-2H3
InChIKeyGJVLUWPZBZLZBK-UHFFFAOYSA-N
XLogP0.20
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
CID 107212697
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-fluorobenzoate
CID 120778974
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate;hydrochloride
CID 120779111
1-(2-amino-4-methoxyphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81096099
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235
3-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonyl-4-methoxybenzoic acid
CID 103355689
methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
1-(2,4-dibromophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871444
methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate (CID 103355097) is methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate is COC(=O)c1cc(N)ccc1S(=O)(=O)N1CCC(C)(O)C1.
What is the InChIKey of methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate?
The InChIKey is GJVLUWPZBZLZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-13(17)5-6-15(8-13)21(18,19)11-4-3-9(14)7-10(11)12(16)20-2/h3-4,7,17H,5-6,8,14H2,1-2H3.
What are the key properties of methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate?
methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate has a molecular weight of 314.36 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 103355097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).