1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H23FN2O4S — CID 119259504

IUPAC1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H23FN2O4S/c1-14(2,3)6-11(19)18-9-23-7-10(18)12(20)17-5-4-15(16,8-17)13(21)22/h10H,4-9H2,1-3H3,(H,21,22)
InChIKeyFHTPVATXTMHOEE-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.35
Rot. Bonds3

About 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259504) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259504
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC Name1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)CC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H23FN2O4S/c1-14(2,3)6-11(19)18-9-23-7-10(18)12(20)17-5-4-15(16,8-17)13(21)22/h10H,4-9H2,1-3H3,(H,21,22)
InChIKeyFHTPVATXTMHOEE-UHFFFAOYSA-N
XLogP1.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259504) is 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(C)CC(=O)N1CSCC1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is FHTPVATXTMHOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O4S/c1-14(2,3)6-11(19)18-9-23-7-10(18)12(20)17-5-4-15(16,8-17)13(21)22/h10H,4-9H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).