(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid

C6H12N2O4S — CID 140895541

IUPAC(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESCNC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C6H12N2O4S/c1-7-6(9)5-2-4(3-8-5)13(10,11)12/h4-5,8H,2-3H2,1H3,(H,7,9)(H,10,11,12)/t4-,5-/m0/s1
InChIKeyPNCJGTNXHKOPQW-WHFBIAKZSA-N
MW208.24 g/mol
LogP-1.65
Rot. Bonds2

About (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid

(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid (PubChem CID 140895541) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid
PubChem CID140895541
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid
SMILESCNC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1
InChIInChI=1S/C6H12N2O4S/c1-7-6(9)5-2-4(3-8-5)13(10,11)12/h4-5,8H,2-3H2,1H3,(H,7,9)(H,10,11,12)/t4-,5-/m0/s1
InChIKeyPNCJGTNXHKOPQW-WHFBIAKZSA-N
XLogP-1.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-1.65
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-(methylcarbamoyl)pyrrolidine-3-sulfonic acid?
The IUPAC name of (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid (CID 140895541) is (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid.
What is the SMILES notation for (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid?
The canonical SMILES for (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid is CNC(=O)[C@@H]1C[C@H](S(=O)(=O)O)CN1.
What is the InChIKey of (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid?
The InChIKey is PNCJGTNXHKOPQW-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H12N2O4S/c1-7-6(9)5-2-4(3-8-5)13(10,11)12/h4-5,8H,2-3H2,1H3,(H,7,9)(H,10,11,12)/t4-,5-/m0/s1.
What are the key properties of (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid?
(3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid has a molecular weight of 208.24 g/mol, XLogP of -1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(methylcarbamoyl)pyrrolidine-3-sulfonic acid is sourced from PubChem (CID 140895541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).