[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium

C12H15N2O5S+ — CID 7063075

IUPAC[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-13(17)9-4-2-5-10(8-9)20(18,19)14-7-3-6-11(14)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3/p+1/t11-/m1/s1
InChIKeyGQAJWVCFHDRARN-LLVKDONJSA-O
MW299.33 g/mol
LogP0.96
Rot. Bonds4

About [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium

[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium (PubChem CID 7063075) has the molecular formula C12H15N2O5S+ and a molecular weight of 299.33 g/mol. Its IUPAC name is [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
PubChem CID7063075
Molecular FormulaC12H15N2O5S+
Molecular Weight299.33 g/mol
Exact Mass299.07
IUPAC Name[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H14N2O5S/c1-13(17)9-4-2-5-10(8-9)20(18,19)14-7-3-6-11(14)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3/p+1/t11-/m1/s1
InChIKeyGQAJWVCFHDRARN-LLVKDONJSA-O
XLogP0.96
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
1-[3-(diethylsulfamoyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 120782397
2-[methyl-[1-(3-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 119359072
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[4-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119561779
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
N-(2-methylpiperidin-3-yl)-1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide
CID 120574724
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073

Frequently Asked Questions

What is the IUPAC name of [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium?
The IUPAC name of [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium (CID 7063075) is [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium?
The canonical SMILES for [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium is C[N+](=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1.
What is the InChIKey of [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium?
The InChIKey is GQAJWVCFHDRARN-LLVKDONJSA-O. The full InChI is InChI=1S/C12H14N2O5S/c1-13(17)9-4-2-5-10(8-9)20(18,19)14-7-3-6-11(14)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3/p+1/t11-/m1/s1.
What are the key properties of [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium?
[3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium has a molecular weight of 299.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]-methyl-oxoazanium is sourced from PubChem (CID 7063075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).