2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid

C17H22FNO4 — CID 165472857

IUPAC2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid
SMILESCC1CC(CC(=O)O)c2cccc(F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-10-8-11(9-14(20)21)12-6-5-7-13(18)15(12)19(10)16(22)23-17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,21)
InChIKeyUNKJYLUIGVEKTO-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.92
Rot. Bonds2

About 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid

2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid (PubChem CID 165472857) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid
PubChem CID165472857
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid
SMILESCC1CC(CC(=O)O)c2cccc(F)c2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO4/c1-10-8-11(9-14(20)21)12-6-5-7-13(18)15(12)19(10)16(22)23-17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,21)
InChIKeyUNKJYLUIGVEKTO-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid (CID 165472857) is 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid is CC1CC(CC(=O)O)c2cccc(F)c2N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?
The InChIKey is UNKJYLUIGVEKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-10-8-11(9-14(20)21)12-6-5-7-13(18)15(12)19(10)16(22)23-17(2,3)4/h5-7,10-11H,8-9H2,1-4H3,(H,20,21).
What are the key properties of 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?
2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid has a molecular weight of 323.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid is sourced from PubChem (CID 165472857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).