methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate

C12H16N2O6S — CID 107213225

IUPACmethyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)8-4-7(13)2-3-11(8)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+
InChIKeyYLLSTYUPAQBPKC-AOOOYVTPSA-N
MW316.34 g/mol
LogP-1.22
Rot. Bonds3

About methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate

methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 107213225) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
PubChem CID107213225
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Namemethyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cc(N)ccc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16N2O6S/c1-20-12(17)8-4-7(13)2-3-11(8)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+
InChIKeyYLLSTYUPAQBPKC-AOOOYVTPSA-N
XLogP-1.22
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylbenzoate
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methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
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methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
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methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
CID 103530377
methyl 5-amino-2-(propan-2-ylcarbamoylsulfamoyl)benzoate
CID 116646350
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-5-methylbenzoate
CID 120779112
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate (CID 107213225) is methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate is COC(=O)c1cc(N)ccc1S(=O)(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is YLLSTYUPAQBPKC-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-12(17)8-4-7(13)2-3-11(8)21(18,19)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+.
What are the key properties of methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate?
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 316.34 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 107213225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).