(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 120950467

IUPAC(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H12F3N3O3S/c1-2-7-8(21-16-15-7)9(18)17-3-5(10(19)20)6(4-17)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)/t5-,6-/m1/s1
InChIKeyKASFFNVZBSKUCL-PHDIDXHHSA-N
MW323.30 g/mol
LogP1.44
Rot. Bonds3

About (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950467) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950467
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H12F3N3O3S/c1-2-7-8(21-16-15-7)9(18)17-3-5(10(19)20)6(4-17)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)/t5-,6-/m1/s1
InChIKeyKASFFNVZBSKUCL-PHDIDXHHSA-N
XLogP1.44
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-Ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,4,4-trimethylpyrrolidin-3-ol
CID 70738121
1-(4-Methylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708348
1-(4-Ethylthiadiazole-5-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65205296
2-[(4-Ethylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78990498
2-[(4-Propan-2-ylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261719
2-[(4-Tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265063
N-(2-hydroxyethyl)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483353
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 113964722
1-(4-Ethylthiadiazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259386
3-Fluoro-1-(4-methylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120491777
4-ethyl-N-(3-methylbutan-2-yl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 121583718
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 129375239

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950467) is (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nnsc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KASFFNVZBSKUCL-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-2-7-8(21-16-15-7)9(18)17-3-5(10(19)20)6(4-17)11(12,13)14/h5-6H,2-4H2,1H3,(H,19,20)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-ethylthiadiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).