1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C12H21NO5S — CID 106984267

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H21NO5S/c1-8(2)12(11(15)16)3-4-13(7-12)9-5-19(17,18)6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyIAFZELGORSQQKY-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.42
Rot. Bonds3

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984267) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984267
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H21NO5S/c1-8(2)12(11(15)16)3-4-13(7-12)9-5-19(17,18)6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H,15,16)
InChIKeyIAFZELGORSQQKY-UHFFFAOYSA-N
XLogP-0.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984267) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IAFZELGORSQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8(2)12(11(15)16)3-4-13(7-12)9-5-19(17,18)6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).