1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate

C16H19ClFNO4 — CID 170903339

IUPAC1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc21
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-5-9(14(20)22-4)10-7-12(18)11(17)8-13(10)19/h7-9H,5-6H2,1-4H3
InChIKeyFOMPTGUWFWBBKJ-UHFFFAOYSA-N
MW343.78 g/mol
LogP3.88
Rot. Bonds1

About 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate (PubChem CID 170903339) has the molecular formula C16H19ClFNO4 and a molecular weight of 343.78 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
PubChem CID170903339
Molecular FormulaC16H19ClFNO4
Molecular Weight343.78 g/mol
Exact Mass343.10
IUPAC Name1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc21
InChIInChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-5-9(14(20)22-4)10-7-12(18)11(17)8-13(10)19/h7-9H,5-6H2,1-4H3
InChIKeyFOMPTGUWFWBBKJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate with MolForge

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Related Compounds

7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83763781
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
7-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83764036
tert-butyl (4R)-4-hydroxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 124566960
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
tert-butyl 6-acetamido-5-fluoro-2,3-dihydroindole-1-carboxylate
CID 59468798
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
CID 82624854
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate (CID 170903339) is 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate is COC(=O)C1CCN(C(=O)OC(C)(C)C)c2cc(Cl)c(F)cc21.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
The InChIKey is FOMPTGUWFWBBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4/c1-16(2,3)23-15(21)19-6-5-9(14(20)22-4)10-7-12(18)11(17)8-13(10)19/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate has a molecular weight of 343.78 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 7-chloro-6-fluoro-3,4-dihydro-2H-quinoline-1,4-dicarboxylate is sourced from PubChem (CID 170903339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).