3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

C7H14N2O5S — CID 22646800

IUPAC3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CC1N
InChIInChI=1S/C7H14N2O5S/c1-15(12,13)14-4-5-2-9(7(10)11)3-6(5)8/h5-6H,2-4,8H2,1H3,(H,10,11)
InChIKeyZHAQGDILSFVUKA-UHFFFAOYSA-N
MW238.26 g/mol
LogP-1.10
Rot. Bonds3

About 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid

3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 22646800) has the molecular formula C7H14N2O5S and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID22646800
Molecular FormulaC7H14N2O5S
Molecular Weight238.26 g/mol
Exact Mass238.06
IUPAC Name3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)OCC1CN(C(=O)O)CC1N
InChIInChI=1S/C7H14N2O5S/c1-15(12,13)14-4-5-2-9(7(10)11)3-6(5)8/h5-6H,2-4,8H2,1H3,(H,10,11)
InChIKeyZHAQGDILSFVUKA-UHFFFAOYSA-N
XLogP-1.10
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid (CID 22646800) is 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is CS(=O)(=O)OCC1CN(C(=O)O)CC1N.
What is the InChIKey of 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZHAQGDILSFVUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5S/c1-15(12,13)14-4-5-2-9(7(10)11)3-6(5)8/h5-6H,2-4,8H2,1H3,(H,10,11).
What are the key properties of 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid?
3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 22646800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).