disodium;4-sulfonatooxypyrrolidine-2-carboxylate

C5H7NNa2O6S — CID 59771661

IUPACdisodium;4-sulfonatooxypyrrolidine-2-carboxylate
SMILESO=C([O-])C1CC(OS(=O)(=O)[O-])CN1.[Na+].[Na+]
InChIInChI=1S/C5H9NO6S.2Na/c7-5(8)4-1-3(2-6-4)12-13(9,10)11;;/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyWQQVJZYIYNYGIF-UHFFFAOYSA-L
MW255.16 g/mol
LogP-9.05
Rot. Bonds3

About disodium;4-sulfonatooxypyrrolidine-2-carboxylate

disodium;4-sulfonatooxypyrrolidine-2-carboxylate (PubChem CID 59771661) has the molecular formula C5H7NNa2O6S and a molecular weight of 255.16 g/mol. Its IUPAC name is disodium;4-sulfonatooxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedisodium;4-sulfonatooxypyrrolidine-2-carboxylate
PubChem CID59771661
Molecular FormulaC5H7NNa2O6S
Molecular Weight255.16 g/mol
Exact Mass254.98
IUPAC Namedisodium;4-sulfonatooxypyrrolidine-2-carboxylate
SMILESO=C([O-])C1CC(OS(=O)(=O)[O-])CN1.[Na+].[Na+]
InChIInChI=1S/C5H9NO6S.2Na/c7-5(8)4-1-3(2-6-4)12-13(9,10)11;;/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyWQQVJZYIYNYGIF-UHFFFAOYSA-L
XLogP-9.05
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 5-9.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 141122108
potassium aziridine-2-carboxylate
CID 23673795
copper bis((2S,4R)-4-hydroxypyrrolidine-2-carboxylate)
CID 25216296
sulfo aziridine-2-carboxylate
CID 88734417
4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
(5-carbamoylpyrrolidin-3-yl) carbamate
CID 21292973
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
CID 127258683
(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 135307037
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
CID 102037964
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655

Frequently Asked Questions

What is the IUPAC name of disodium;4-sulfonatooxypyrrolidine-2-carboxylate?
The IUPAC name of disodium;4-sulfonatooxypyrrolidine-2-carboxylate (CID 59771661) is disodium;4-sulfonatooxypyrrolidine-2-carboxylate.
What is the SMILES notation for disodium;4-sulfonatooxypyrrolidine-2-carboxylate?
The canonical SMILES for disodium;4-sulfonatooxypyrrolidine-2-carboxylate is O=C([O-])C1CC(OS(=O)(=O)[O-])CN1.[Na+].[Na+].
What is the InChIKey of disodium;4-sulfonatooxypyrrolidine-2-carboxylate?
The InChIKey is WQQVJZYIYNYGIF-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H9NO6S.2Na/c7-5(8)4-1-3(2-6-4)12-13(9,10)11;;/h3-4,6H,1-2H2,(H,7,8)(H,9,10,11);;/q;2*+1/p-2.
What are the key properties of disodium;4-sulfonatooxypyrrolidine-2-carboxylate?
disodium;4-sulfonatooxypyrrolidine-2-carboxylate has a molecular weight of 255.16 g/mol, XLogP of -9.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-sulfonatooxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59771661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).