(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid

C15H20FNO2S — CID 70772214

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-20-8-2-7-17-9-13(14(10-17)15(18)19)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyFLZGLXHHXMAIGW-UONOGXRCSA-N
MW297.39 g/mol
LogP2.68
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid (PubChem CID 70772214) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid
PubChem CID70772214
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid
SMILESCSCCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c1-20-8-2-7-17-9-13(14(10-17)15(18)19)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
InChIKeyFLZGLXHHXMAIGW-UONOGXRCSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-phenyl-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidine-3-carboxylic acid
CID 70707684
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72842530
(3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid
CID 72872628
(3S*,4S*)-1-[3-(4-fluorophenyl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72907793
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
rac-(3R,4S)-1-methyl-4-phenylpyrrolidine-3-carboxylic acid hydrochloride
CID 121552981
rac-(3R,4S)-1-((tert-butoxy)carbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 132371675

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid (CID 70772214) is (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid is CSCCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FLZGLXHHXMAIGW-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-20-8-2-7-17-9-13(14(10-17)15(18)19)11-3-5-12(16)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,19)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70772214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).