[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C20H26FNO4 — CID 124858338

IUPAC[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCC(C)CO[C@@H]1C[C@@H](OC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C1(C)C
InChIInChI=1S/C20H26FNO4/c1-11(2)10-25-16-9-17(20(16,3)4)26-19(24)14-8-18(23)22-15-7-12(21)5-6-13(14)15/h5-7,11,14,16-17H,8-10H2,1-4H3,(H,22,23)/t14-,16+,17+/m0/s1
InChIKeyNSXCQLNCXKPKIH-USXIJHARSA-N
MW363.43 g/mol
LogP3.63
Rot. Bonds5

About [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 124858338) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID124858338
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCC(C)CO[C@@H]1C[C@@H](OC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C1(C)C
InChIInChI=1S/C20H26FNO4/c1-11(2)10-25-16-9-17(20(16,3)4)26-19(24)14-8-18(23)22-15-7-12(21)5-6-13(14)15/h5-7,11,14,16-17H,8-10H2,1-4H3,(H,22,23)/t14-,16+,17+/m0/s1
InChIKeyNSXCQLNCXKPKIH-USXIJHARSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 124858338) is [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is CC(C)CO[C@@H]1C[C@@H](OC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C1(C)C.
What is the InChIKey of [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is NSXCQLNCXKPKIH-USXIJHARSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-11(2)10-25-16-9-17(20(16,3)4)26-19(24)14-8-18(23)22-15-7-12(21)5-6-13(14)15/h5-7,11,14,16-17H,8-10H2,1-4H3,(H,22,23)/t14-,16+,17+/m0/s1.
What are the key properties of [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] (4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 124858338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).