(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

C13H17NO5S — CID 89159066

IUPAC(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-10-2-4-12(5-3-10)20(17,18)19-9-11-6-7-14(8-11)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyJENUZBOIFLEILR-NSHDSACASA-N
MW299.35 g/mol
LogP1.70
Rot. Bonds4

About (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 89159066) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID89159066
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-10-2-4-12(5-3-10)20(17,18)19-9-11-6-7-14(8-11)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyJENUZBOIFLEILR-NSHDSACASA-N
XLogP1.70
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (CID 89159066) is (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@H]2CCN(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JENUZBOIFLEILR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO5S/c1-10-2-4-12(5-3-10)20(17,18)19-9-11-6-7-14(8-11)13(15)16/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89159066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).