3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid

C14H17F2NO4S — CID 157211187

IUPAC3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid
SMILESC[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C14H17F2NO4S/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10?/m1/s1
InChIKeyNMCLZSPOGFFIJS-YHMJZVADSA-N
MW333.36 g/mol
LogP2.43
Rot. Bonds4

About 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid

3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid (PubChem CID 157211187) has the molecular formula C14H17F2NO4S and a molecular weight of 333.36 g/mol. Its IUPAC name is 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid
PubChem CID157211187
Molecular FormulaC14H17F2NO4S
Molecular Weight333.36 g/mol
Exact Mass333.08
IUPAC Name3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid
SMILESC[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O
InChIInChI=1S/C14H17F2NO4S/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10?/m1/s1
InChIKeyNMCLZSPOGFFIJS-YHMJZVADSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid?
The IUPAC name of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid (CID 157211187) is 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid is C[C@@H]1C(CCC(=O)O)C(F)(F)c2ccccc2N1S(C)(=O)=O.
What is the InChIKey of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid?
The InChIKey is NMCLZSPOGFFIJS-YHMJZVADSA-N. The full InChI is InChI=1S/C14H17F2NO4S/c1-9-10(7-8-13(18)19)14(15,16)11-5-3-4-6-12(11)17(9)22(2,20)21/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)/t9-,10?/m1/s1.
What are the key properties of 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid?
3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid has a molecular weight of 333.36 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4,4-difluoro-2-methyl-1-methylsulfonyl-2,3-dihydroquinolin-3-yl]propanoic acid is sourced from PubChem (CID 157211187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).