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

C12H13F3N2O3S — CID 120950747

IUPAC(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2nccs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-6-17(5-7(8)11(19)20)10(18)2-1-9-16-3-4-21-9/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7-,8-/m1/s1
InChIKeyVDEHQUCJLQGRAW-HTQZYQBOSA-N
MW322.31 g/mol
LogP1.80
Rot. Bonds4

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

(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950747) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950747
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2nccs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-6-17(5-7(8)11(19)20)10(18)2-1-9-16-3-4-21-9/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7-,8-/m1/s1
InChIKeyVDEHQUCJLQGRAW-HTQZYQBOSA-N
XLogP1.80
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950747) is (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2nccs2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VDEHQUCJLQGRAW-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)8-6-17(5-7(8)11(19)20)10(18)2-1-9-16-3-4-21-9/h3-4,7-8H,1-2,5-6H2,(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).