(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H15F3N2O2S — CID 122063746

IUPAC(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C12H15F3N2O2S/c1-6(2)9-3-16-11(20-9)17-4-7(10(18)19)8(5-17)12(13,14)15/h3,6-8H,4-5H2,1-2H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyCRPHZYJGRMYAKI-HTQZYQBOSA-N
MW308.32 g/mol
LogP2.97
Rot. Bonds3

About (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063746) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.32 g/mol. Its IUPAC name is (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063746
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.32 g/mol
Exact Mass308.08
IUPAC Name(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C12H15F3N2O2S/c1-6(2)9-3-16-11(20-9)17-4-7(10(18)19)8(5-17)12(13,14)15/h3,6-8H,4-5H2,1-2H3,(H,18,19)/t7-,8-/m1/s1
InChIKeyCRPHZYJGRMYAKI-HTQZYQBOSA-N
XLogP2.97
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063746) is (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1cnc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CRPHZYJGRMYAKI-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-6(2)9-3-16-11(20-9)17-4-7(10(18)19)8(5-17)12(13,14)15/h3,6-8H,4-5H2,1-2H3,(H,18,19)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-propan-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).