(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid

C15H20FNO2S — CID 138487546

IUPAC(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCSC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C15H20FNO2S/c1-15(2,20-3)13-8-7-12(17(13)14(18)19)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyYAWRSRNJZREMLQ-QWHCGFSZSA-N
MW297.40 g/mol
LogP4.15
Rot. Bonds3

About (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid

(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 138487546) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID138487546
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCSC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C15H20FNO2S/c1-15(2,20-3)13-8-7-12(17(13)14(18)19)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKeyYAWRSRNJZREMLQ-QWHCGFSZSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487868
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874
tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 91368038
2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
CID 138716681
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138487467
4,5-bis(3-fluorophenyl)-2-methylsulfanyl-4,5-dihydroimidazole-1-carboxylic acid
CID 68573603
(5R,8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600854
(8S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)-2-methyl-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600838
ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
CID 138716103

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid (CID 138487546) is (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid is CSC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is YAWRSRNJZREMLQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(2,20-3)13-8-7-12(17(13)14(18)19)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,18,19)/t12-,13+/m0/s1.
What are the key properties of (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid?
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).