(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid

C17H24F2N2O4S — CID 140907723

IUPAC(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1)S(C)(=O)=O
InChIInChI=1S/C17H24F2N2O4S/c1-17(2,10-20(3)26(4,24)25)21-8-13(14(9-21)16(22)23)12-6-5-11(18)7-15(12)19/h5-7,13-14H,8-10H2,1-4H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyVYBXJFLJLNCXLC-UONOGXRCSA-N
MW390.45 g/mol
LogP1.73
Rot. Bonds6

About (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 140907723) has the molecular formula C17H24F2N2O4S and a molecular weight of 390.45 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID140907723
Molecular FormulaC17H24F2N2O4S
Molecular Weight390.45 g/mol
Exact Mass390.14
IUPAC Name(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1)S(C)(=O)=O
InChIInChI=1S/C17H24F2N2O4S/c1-17(2,10-20(3)26(4,24)25)21-8-13(14(9-21)16(22)23)12-6-5-11(18)7-15(12)19/h5-7,13-14H,8-10H2,1-4H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyVYBXJFLJLNCXLC-UONOGXRCSA-N
XLogP1.73
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136
(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
ethyl (7S,8R,8aS)-2-methylsulfonyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738592
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
(3R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 21018581
(3R,4S)-1-(tert-Butyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic Acid
CID 21018585
1-Tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 22228412
1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 22640765
(3S,4R)-Methyl 1-(tert-butyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 23525689
(3S,4R)-1-(tert-Butyl)-4-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxylic Acid
CID 57770208

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid (CID 140907723) is (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid is CN(CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1)S(C)(=O)=O.
What is the InChIKey of (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is VYBXJFLJLNCXLC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24F2N2O4S/c1-17(2,10-20(3)26(4,24)25)21-8-13(14(9-21)16(22)23)12-6-5-11(18)7-15(12)19/h5-7,13-14H,8-10H2,1-4H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140907723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).