(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid

C9H17NO5S — CID 87600417

IUPAC(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)8-4-7(15-16(3,13)14)5-10(8)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyUILZINOGUOGAQS-JGVFFNPUSA-N
MW251.30 g/mol
LogP0.74
Rot. Bonds3

About (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid

(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid (PubChem CID 87600417) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
PubChem CID87600417
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid
SMILESCC(C)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)O
InChIInChI=1S/C9H17NO5S/c1-6(2)8-4-7(15-16(3,13)14)5-10(8)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyUILZINOGUOGAQS-JGVFFNPUSA-N
XLogP0.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.74
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 (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid (CID 87600417) is (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid is CC(C)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)O.
What is the InChIKey of (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
The InChIKey is UILZINOGUOGAQS-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-6(2)8-4-7(15-16(3,13)14)5-10(8)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid?
(2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methylsulfonyloxy-2-propan-2-ylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87600417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).