3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

C14H19FN2O3S — CID 120529677

IUPAC3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C14H19FN2O3S/c1-8(2)6-10-11(21-9(3)16-10)12(18)17-5-4-14(15,7-17)13(19)20/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyBWDDKSSBUUDBFP-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.29
Rot. Bonds4

About 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529677) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529677
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)N2CCC(F)(C(=O)O)C2)s1
InChIInChI=1S/C14H19FN2O3S/c1-8(2)6-10-11(21-9(3)16-10)12(18)17-5-4-14(15,7-17)13(19)20/h8H,4-7H2,1-3H3,(H,19,20)
InChIKeyBWDDKSSBUUDBFP-UHFFFAOYSA-N
XLogP2.29
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529677) is 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is Cc1nc(CC(C)C)c(C(=O)N2CCC(F)(C(=O)O)C2)s1.
What is the InChIKey of 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BWDDKSSBUUDBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-8(2)6-10-11(21-9(3)16-10)12(18)17-5-4-14(15,7-17)13(19)20/h8H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).