1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

C12H18N2O4S — CID 63144812

IUPAC1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)C2CSC(=O)N2)C1
InChIInChI=1S/C12H18N2O4S/c1-2-3-12(10(16)17)4-5-14(7-12)9(15)8-6-19-11(18)13-8/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeySCMQNXAHYVVOIU-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.91
Rot. Bonds4

About 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid

1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63144812) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63144812
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)C2CSC(=O)N2)C1
InChIInChI=1S/C12H18N2O4S/c1-2-3-12(10(16)17)4-5-14(7-12)9(15)8-6-19-11(18)13-8/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
InChIKeySCMQNXAHYVVOIU-UHFFFAOYSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid (CID 63144812) is 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)C2CSC(=O)N2)C1.
What is the InChIKey of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is SCMQNXAHYVVOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-12(10(16)17)4-5-14(7-12)9(15)8-6-19-11(18)13-8/h8H,2-7H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-thiazolidine-4-carbonyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).