(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H16F3N3O3S — CID 122003068

IUPAC(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nccs1
InChIInChI=1S/C13H16F3N3O3S/c1-2-9(10-17-3-4-23-10)18-12(22)19-5-7(11(20)21)8(6-19)13(14,15)16/h3-4,7-9H,2,5-6H2,1H3,(H,18,22)(H,20,21)/t7-,8-,9?/m1/s1
InChIKeyJTXJSCDPITZIRK-ZAZKALAHSA-N
MW351.35 g/mol
LogP2.50
Rot. Bonds4

About (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122003068) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122003068
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nccs1
InChIInChI=1S/C13H16F3N3O3S/c1-2-9(10-17-3-4-23-10)18-12(22)19-5-7(11(20)21)8(6-19)13(14,15)16/h3-4,7-9H,2,5-6H2,1H3,(H,18,22)(H,20,21)/t7-,8-,9?/m1/s1
InChIKeyJTXJSCDPITZIRK-ZAZKALAHSA-N
XLogP2.50
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122003068) is (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1nccs1.
What is the InChIKey of (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JTXJSCDPITZIRK-ZAZKALAHSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-2-9(10-17-3-4-23-10)18-12(22)19-5-7(11(20)21)8(6-19)13(14,15)16/h3-4,7-9H,2,5-6H2,1H3,(H,18,22)(H,20,21)/t7-,8-,9?/m1/s1.
What are the key properties of (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).