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

C13H17F3N2O2S — CID 63710015

IUPAC1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C13H17F3N2O2S/c1-2-3-10-17-9(7-21-10)6-18-5-4-12(8-18,11(19)20)13(14,15)16/h7H,2-6,8H2,1H3,(H,19,20)
InChIKeyXCCPKKMXVHFOFF-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.93
Rot. Bonds5

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

1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710015) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710015
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1
InChIInChI=1S/C13H17F3N2O2S/c1-2-3-10-17-9(7-21-10)6-18-5-4-12(8-18,11(19)20)13(14,15)16/h7H,2-6,8H2,1H3,(H,19,20)
InChIKeyXCCPKKMXVHFOFF-UHFFFAOYSA-N
XLogP2.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-Trifluoro-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]butanoic acid
CID 55147088
1-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708193
1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1-[2-(2-Methyl-1,3-thiazol-4-yl)acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708526
1-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708556
1-(1,3-Thiazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708733
1-(2-Methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65199250
1-[(2,4-Dimethyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65724733
1-[2-(Aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66379848
1-[(4-Methyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80314927
1-[(4,5-Dimethyl-1,3-thiazol-2-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 80315131
3,3,3-Trifluoro-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]propanoic acid
CID 80997195

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710015) is 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCc1nc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cs1.
What is the InChIKey of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XCCPKKMXVHFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-2-3-10-17-9(7-21-10)6-18-5-4-12(8-18,11(19)20)13(14,15)16/h7H,2-6,8H2,1H3,(H,19,20).
What are the key properties of 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).