(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C7H12N4O5S — CID 155212223

IUPAC(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)O
InChIInChI=1S/C7H12N4O5S/c1-17(14,15)16-4-6-2-5(9-10-8)3-11(6)7(12)13/h5-6H,2-4H2,1H3,(H,12,13)/t5-,6+/m1/s1
InChIKeyPPTYCANNIZFZER-RITPCOANSA-N
MW264.26 g/mol
LogP0.39
Rot. Bonds4

About (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 155212223) has the molecular formula C7H12N4O5S and a molecular weight of 264.26 g/mol. Its IUPAC name is (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID155212223
Molecular FormulaC7H12N4O5S
Molecular Weight264.26 g/mol
Exact Mass264.05
IUPAC Name(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OC[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)O
InChIInChI=1S/C7H12N4O5S/c1-17(14,15)16-4-6-2-5(9-10-8)3-11(6)7(12)13/h5-6H,2-4H2,1H3,(H,12,13)/t5-,6+/m1/s1
InChIKeyPPTYCANNIZFZER-RITPCOANSA-N
XLogP0.39
TPSA132.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 155212223) is (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)OC[C@@H]1C[C@@H](N=[N+]=[N-])CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PPTYCANNIZFZER-RITPCOANSA-N. The full InChI is InChI=1S/C7H12N4O5S/c1-17(14,15)16-4-6-2-5(9-10-8)3-11(6)7(12)13/h5-6H,2-4H2,1H3,(H,12,13)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
(2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-azido-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155212223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).