(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

C6H11NO5S — CID 5287761

IUPAC(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@H](S(=O)(=O)O)N[C@H]1C(=O)O
InChIInChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1
InChIKeyPZCKFQRRNSACOM-MROZADKFSA-N
MW209.22 g/mol
LogP-0.72
Rot. Bonds2

About (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid

(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid (PubChem CID 5287761) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
PubChem CID5287761
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid
SMILESC[C@@H]1C[C@H](S(=O)(=O)O)N[C@H]1C(=O)O
InChIInChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1
InChIKeyPZCKFQRRNSACOM-MROZADKFSA-N
XLogP-0.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid (CID 5287761) is (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid is C[C@@H]1C[C@H](S(=O)(=O)O)N[C@H]1C(=O)O.
What is the InChIKey of (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid?
The InChIKey is PZCKFQRRNSACOM-MROZADKFSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-3-2-4(13(10,11)12)7-5(3)6(8)9/h3-5,7H,2H2,1H3,(H,8,9)(H,10,11,12)/t3-,4+,5-/m1/s1.
What are the key properties of (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid?
(2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid has a molecular weight of 209.22 g/mol, XLogP of -0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-3-methyl-5-sulfopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5287761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).