1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3S — CID 63710017

IUPAC1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)Nc1nccs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-3-17(6-10)5-7(18)16-9-15-2-4-21-9/h2,4H,1,3,5-6H2,(H,19,20)(H,15,16,18)
InChIKeyWIJMPJOTSSELJS-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.42
Rot. Bonds4

About 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710017) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710017
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)Nc1nccs1
InChIInChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-3-17(6-10)5-7(18)16-9-15-2-4-21-9/h2,4H,1,3,5-6H2,(H,19,20)(H,15,16,18)
InChIKeyWIJMPJOTSSELJS-UHFFFAOYSA-N
XLogP1.42
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 55227261
1-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708373
1-(1,3-Thiazol-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709248
1-[(5-Bromo-1,3-thiazol-2-yl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709442
1-(1,3-Thiazol-2-ylmethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709451
(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954606
4-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 155949477
1-[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]piperidine-4-carboxylic acid
CID 28335326
3-[[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]propanoic acid
CID 43466606
4-[[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]butanoic acid
CID 43473463
Methyl 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-3-carboxylate
CID 47286807
3-[Ethyl-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]propanoic acid
CID 54899843

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710017) is 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(CN1CCC(C(=O)O)(C(F)(F)F)C1)Nc1nccs1.
What is the InChIKey of 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WIJMPJOTSSELJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c12-11(13,14)10(8(19)20)1-3-17(6-10)5-7(18)16-9-15-2-4-21-9/h2,4H,1,3,5-6H2,(H,19,20)(H,15,16,18).
What are the key properties of 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).