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

C14H13F3N2O2S2 — CID 120953680

IUPAC(3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(-c3ccsc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S2/c15-14(16,17)11-5-19(4-10(11)13(20)21)3-9-7-23-12(18-9)8-1-2-22-6-8/h1-2,6-7,10-11H,3-5H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyGKHUMBBAAHJCCE-GHMZBOCLSA-N
MW362.40 g/mol
LogP3.57
Rot. Bonds4

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

(3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953680) has the molecular formula C14H13F3N2O2S2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953680
Molecular FormulaC14H13F3N2O2S2
Molecular Weight362.40 g/mol
Exact Mass362.04
IUPAC Name(3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2csc(-c3ccsc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2S2/c15-14(16,17)11-5-19(4-10(11)13(20)21)3-9-7-23-12(18-9)8-1-2-22-6-8/h1-2,6-7,10-11H,3-5H2,(H,20,21)/t10-,11-/m1/s1
InChIKeyGKHUMBBAAHJCCE-GHMZBOCLSA-N
XLogP3.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953680) is (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2csc(-c3ccsc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GKHUMBBAAHJCCE-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H13F3N2O2S2/c15-14(16,17)11-5-19(4-10(11)13(20)21)3-9-7-23-12(18-9)8-1-2-22-6-8/h1-2,6-7,10-11H,3-5H2,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).