(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H10F4N2O2S — CID 122063587

IUPAC(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3cccc(F)c3s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F4N2O2S/c14-8-2-1-3-9-10(8)22-12(18-9)19-4-6(11(20)21)7(5-19)13(15,16)17/h1-3,6-7H,4-5H2,(H,20,21)/t6-,7-/m1/s1
InChIKeyCPDAJZJYJGMTAE-RNFRBKRXSA-N
MW334.29 g/mol
LogP3.13
Rot. Bonds2

About (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063587) has the molecular formula C13H10F4N2O2S and a molecular weight of 334.29 g/mol. Its IUPAC name is (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063587
Molecular FormulaC13H10F4N2O2S
Molecular Weight334.29 g/mol
Exact Mass334.04
IUPAC Name(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2nc3cccc(F)c3s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H10F4N2O2S/c14-8-2-1-3-9-10(8)22-12(18-9)19-4-6(11(20)21)7(5-19)13(15,16)17/h1-3,6-7H,4-5H2,(H,20,21)/t6-,7-/m1/s1
InChIKeyCPDAJZJYJGMTAE-RNFRBKRXSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-quinoxalin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063842
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-(3-morpholin-4-ylquinoxalin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064048
(3S,4S)-1-(3-methylquinolin-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063809
(3S,4S)-1-(5-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 136582885
(3S,4S)-4-(trifluoromethyl)-1-(2,5,6-trimethylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 122063828
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103580
(3S,4S)-1-(3-chloro-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063997
(3S,4S)-1-(2-indazol-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951720
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063587) is (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2nc3cccc(F)c3s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CPDAJZJYJGMTAE-RNFRBKRXSA-N. The full InChI is InChI=1S/C13H10F4N2O2S/c14-8-2-1-3-9-10(8)22-12(18-9)19-4-6(11(20)21)7(5-19)13(15,16)17/h1-3,6-7H,4-5H2,(H,20,21)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).