methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate

C13H14FNO3 — CID 90981894

IUPACmethyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate
SMILESCCO[C@H]1CC(C(=O)OC)=Nc2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-3-18-12-7-11(13(16)17-2)15-10-5-4-8(14)6-9(10)12/h4-6,12H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyCGPHVSKHSWSOOT-LBPRGKRZSA-N
MW251.26 g/mol
LogP2.55
Rot. Bonds3

About methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate

methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate (PubChem CID 90981894) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate
PubChem CID90981894
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate
SMILESCCO[C@H]1CC(C(=O)OC)=Nc2ccc(F)cc21
InChIInChI=1S/C13H14FNO3/c1-3-18-12-7-11(13(16)17-2)15-10-5-4-8(14)6-9(10)12/h4-6,12H,3,7H2,1-2H3/t12-/m0/s1
InChIKeyCGPHVSKHSWSOOT-LBPRGKRZSA-N
XLogP2.55
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate?
The IUPAC name of methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate (CID 90981894) is methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate.
What is the SMILES notation for methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate?
The canonical SMILES for methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate is CCO[C@H]1CC(C(=O)OC)=Nc2ccc(F)cc21.
What is the InChIKey of methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate?
The InChIKey is CGPHVSKHSWSOOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-3-18-12-7-11(13(16)17-2)15-10-5-4-8(14)6-9(10)12/h4-6,12H,3,7H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate?
methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-ethoxy-6-fluoro-3,4-dihydroquinoline-2-carboxylate is sourced from PubChem (CID 90981894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).