(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H17F3N2O3S — CID 120950781

IUPAC(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-7(2)3-11-18-10(6-23-11)12(20)19-4-8(13(21)22)9(5-19)14(15,16)17/h6-9H,3-5H2,1-2H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyZEAXBUIIIJQERO-RKDXNWHRSA-N
MW350.36 g/mol
LogP2.68
Rot. Bonds4

About (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950781) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950781
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-7(2)3-11-18-10(6-23-11)12(20)19-4-8(13(21)22)9(5-19)14(15,16)17/h6-9H,3-5H2,1-2H3,(H,21,22)/t8-,9-/m1/s1
InChIKeyZEAXBUIIIJQERO-RKDXNWHRSA-N
XLogP2.68
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117781
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009
[3-(2-methylpropoxy)pyrrolidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 136514652
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
2-[methyl-[[(2S)-4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]methyl]amino]acetic acid
CID 129475590
(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950441
(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 132971390
(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166254691

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950781) is (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)Cc1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1.
What is the InChIKey of (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZEAXBUIIIJQERO-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-7(2)3-11-18-10(6-23-11)12(20)19-4-8(13(21)22)9(5-19)14(15,16)17/h6-9H,3-5H2,1-2H3,(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 2.68, 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-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).