(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid

C5H10N2O4S — CID 140895533

IUPAC(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid
SMILESNC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C5H10N2O4S/c6-5(8)4-1-3(2-7-4)12(9,10)11/h3-4,7H,1-2H2,(H2,6,8)(H,9,10,11)/t3-,4-/m0/s1
InChIKeyCQAJNXWHXVICAX-IMJSIDKUSA-N
MW194.21 g/mol
LogP-1.91
Rot. Bonds2

About (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid

(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid (PubChem CID 140895533) has the molecular formula C5H10N2O4S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid
PubChem CID140895533
Molecular FormulaC5H10N2O4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid
SMILESNC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C5H10N2O4S/c6-5(8)4-1-3(2-7-4)12(9,10)11/h3-4,7H,1-2H2,(H2,6,8)(H,9,10,11)/t3-,4-/m0/s1
InChIKeyCQAJNXWHXVICAX-IMJSIDKUSA-N
XLogP-1.91
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.91
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 (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid?
The IUPAC name of (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid (CID 140895533) is (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid?
The canonical SMILES for (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid is NC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1.
What is the InChIKey of (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid?
The InChIKey is CQAJNXWHXVICAX-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H10N2O4S/c6-5(8)4-1-3(2-7-4)12(9,10)11/h3-4,7H,1-2H2,(H2,6,8)(H,9,10,11)/t3-,4-/m0/s1.
What are the key properties of (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid?
(3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid has a molecular weight of 194.21 g/mol, XLogP of -1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-carbamoylpyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140895533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).