3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid

C19H29NO6S — CID 152708594

IUPAC3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(COS(C)(=O)=O)C(O)C1(CCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C19H29NO6S/c1-18(2,14-26-27(3,24)25)16(21)19(11-12-20(13-19)17(22)23)10-9-15-7-5-4-6-8-15/h4-8,16,21H,9-14H2,1-3H3,(H,22,23)
InChIKeyZTCQNLLGMDSCFN-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.35
Rot. Bonds8

About 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid

3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid (PubChem CID 152708594) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid
PubChem CID152708594
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(COS(C)(=O)=O)C(O)C1(CCc2ccccc2)CCN(C(=O)O)C1
InChIInChI=1S/C19H29NO6S/c1-18(2,14-26-27(3,24)25)16(21)19(11-12-20(13-19)17(22)23)10-9-15-7-5-4-6-8-15/h4-8,16,21H,9-14H2,1-3H3,(H,22,23)
InChIKeyZTCQNLLGMDSCFN-UHFFFAOYSA-N
XLogP2.35
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid (CID 152708594) is 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid is CC(C)(COS(C)(=O)=O)C(O)C1(CCc2ccccc2)CCN(C(=O)O)C1.
What is the InChIKey of 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is ZTCQNLLGMDSCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-18(2,14-26-27(3,24)25)16(21)19(11-12-20(13-19)17(22)23)10-9-15-7-5-4-6-8-15/h4-8,16,21H,9-14H2,1-3H3,(H,22,23).
What are the key properties of 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid?
3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2,2-dimethyl-3-methylsulfonyloxypropyl)-3-(2-phenylethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 152708594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).