(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H19F3N2O2S — CID 122045672

IUPAC(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCC3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)12-8-20(7-11(12)14(21)22)6-10-5-19-13(23-10)9-3-1-2-4-9/h5,9,11-12H,1-4,6-8H2,(H,21,22)/t11-,12-/m1/s1
InChIKeyWSDKWKPHSHLDOR-VXGBXAGGSA-N
MW348.39 g/mol
LogP3.50
Rot. Bonds4

About (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045672) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045672
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCC3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N2O2S/c16-15(17,18)12-8-20(7-11(12)14(21)22)6-10-5-19-13(23-10)9-3-1-2-4-9/h5,9,11-12H,1-4,6-8H2,(H,21,22)/t11-,12-/m1/s1
InChIKeyWSDKWKPHSHLDOR-VXGBXAGGSA-N
XLogP3.50
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

methyl (3S)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 97160615
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
Methyl 3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 75439553
methyl (3R)-3-fluoro-1-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-3-carboxylate
CID 97160614
1-(1,3-Thiazol-5-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 112641416
(3S,4S)-1-(2-propyl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950761
(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954201
(3S,4S)-1-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121933598
1-[(2-Ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 154868887
1-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1-azaspiro[4.4]nonane-3-carboxylic acid
CID 166287894
2-[4,4-Dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 166289547
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167825072

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045672) is (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(C3CCCC3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WSDKWKPHSHLDOR-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c16-15(17,18)12-8-20(7-11(12)14(21)22)6-10-5-19-13(23-10)9-3-1-2-4-9/h5,9,11-12H,1-4,6-8H2,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-cyclopentyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).