(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H17F3N2O3S — CID 120950576

IUPAC(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-13(2,3)12-18-9(6-23-12)10(20)19-4-7(11(21)22)8(5-19)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyHNUBRCXRAARGPC-HTQZYQBOSA-N
MW350.36 g/mol
LogP2.78
Rot. Bonds2

About (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950576) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950576
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C14H17F3N2O3S/c1-13(2,3)12-18-9(6-23-12)10(20)19-4-7(11(21)22)8(5-19)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyHNUBRCXRAARGPC-HTQZYQBOSA-N
XLogP2.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950576) is (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)(C)c1nc(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-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HNUBRCXRAARGPC-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-13(2,3)12-18-9(6-23-12)10(20)19-4-7(11(21)22)8(5-19)14(15,16)17/h6-8H,4-5H2,1-3H3,(H,21,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).