1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C13H17FN2O3S — CID 119259456

IUPAC1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C13H17FN2O3S/c1-12(2,3)10-15-8(6-20-10)9(17)16-5-4-13(14,7-16)11(18)19/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyQPJRBSDOCVZNPK-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.08
Rot. Bonds2

About 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259456) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259456
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C13H17FN2O3S/c1-12(2,3)10-15-8(6-20-10)9(17)16-5-4-13(14,7-16)11(18)19/h6H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyQPJRBSDOCVZNPK-UHFFFAOYSA-N
XLogP2.08
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-3,4-dimethyl-3-pyrrolidinol
CID 72886932
1-(2-Tert-butyl-1,3-thiazole-4-carbonyl)-3-methylazetidine-3-carboxylic acid
CID 126833545
(2S)-2-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]-4-fluorobutanoic acid
CID 129559126
N-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
CID 53598526
1-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708193
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708556
1-(2-Amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709424
1-[(2-Propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710015
1-(1,3-Thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710328
1-(2-Methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65199250
1-[2-(Aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66379848

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259456) is 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(C)c1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QPJRBSDOCVZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-12(2,3)10-15-8(6-20-10)9(17)16-5-4-13(14,7-16)11(18)19/h6H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 300.35 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).