(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C17H20FN3O2S — CID 133123353

IUPAC(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nnsc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H20FN3O2S/c1-10(2)16-15(24-20-19-16)9-21-7-13(14(8-21)17(22)23)11-4-3-5-12(18)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyAOWHIOVFXAAZQJ-KGLIPLIRSA-N
MW349.43 g/mol
LogP3.10
Rot. Bonds5

About (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 133123353) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID133123353
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)c1nnsc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H20FN3O2S/c1-10(2)16-15(24-20-19-16)9-21-7-13(14(8-21)17(22)23)11-4-3-5-12(18)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m1/s1
InChIKeyAOWHIOVFXAAZQJ-KGLIPLIRSA-N
XLogP3.10
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3R,4S)-4-(3-fluorophenyl)-1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 133126192
(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70778734
(3S,4R)-1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70755683
(3S,4R)-4-(3-fluorophenyl)-1-[(5-pyrazolidin-3-ylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 133120521
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
(3R,4S)-4-(3-methylphenyl)-1-[(1-methyl-4-propan-2-ylpyrazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166268360
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 133123353) is (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is CC(C)c1nnsc1CN1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AOWHIOVFXAAZQJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-10(2)16-15(24-20-19-16)9-21-7-13(14(8-21)17(22)23)11-4-3-5-12(18)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-fluorophenyl)-1-[(4-propan-2-ylthiadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133123353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).