(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid

C16H21FN2O5S — CID 70776683

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1)S(C)(=O)=O
InChIInChI=1S/C16H21FN2O5S/c1-18(25(2,23)24)7-6-15(20)19-9-13(14(10-19)16(21)22)11-4-3-5-12(17)8-11/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyKJLACAHTAROEIQ-UONOGXRCSA-N
MW372.42 g/mol
LogP0.73
Rot. Bonds6

About (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70776683) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID70776683
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1)S(C)(=O)=O
InChIInChI=1S/C16H21FN2O5S/c1-18(25(2,23)24)7-6-15(20)19-9-13(14(10-19)16(21)22)11-4-3-5-12(17)8-11/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyKJLACAHTAROEIQ-UONOGXRCSA-N
XLogP0.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(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-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid
CID 70709672
(3S*,4R*)-1-(2-azepan-1-yl-2-oxoethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728879
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121
(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*)-4-(4-fluorophenyl)-1-[2-oxo-2-(1-piperidinyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 72849357

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid (CID 70776683) is (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid is CN(CCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1)S(C)(=O)=O.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KJLACAHTAROEIQ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-18(25(2,23)24)7-6-15(20)19-9-13(14(10-19)16(21)22)11-4-3-5-12(17)8-11/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70776683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).