[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C15H19FN2O3 — CID 90428512

IUPAC[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC[C@H]1[C@H](C)[C@@H](NC(=O)O)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C15H19FN2O3/c1-4-12-8(2)14(17-15(20)21)11-7-10(16)5-6-13(11)18(12)9(3)19/h5-8,12,14,17H,4H2,1-3H3,(H,20,21)/t8-,12-,14+/m0/s1
InChIKeyZEIQCOFLBOSGJB-ORUWWINDSA-N
MW294.33 g/mol
LogP2.92
Rot. Bonds2

About [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 90428512) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID90428512
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC[C@H]1[C@H](C)[C@@H](NC(=O)O)c2cc(F)ccc2N1C(C)=O
InChIInChI=1S/C15H19FN2O3/c1-4-12-8(2)14(17-15(20)21)11-7-10(16)5-6-13(11)18(12)9(3)19/h5-8,12,14,17H,4H2,1-3H3,(H,20,21)/t8-,12-,14+/m0/s1
InChIKeyZEIQCOFLBOSGJB-ORUWWINDSA-N
XLogP2.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 90428512) is [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC[C@H]1[C@H](C)[C@@H](NC(=O)O)c2cc(F)ccc2N1C(C)=O.
What is the InChIKey of [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is ZEIQCOFLBOSGJB-ORUWWINDSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-4-12-8(2)14(17-15(20)21)11-7-10(16)5-6-13(11)18(12)9(3)19/h5-8,12,14,17H,4H2,1-3H3,(H,20,21)/t8-,12-,14+/m0/s1.
What are the key properties of [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 294.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-acetyl-2-ethyl-6-fluoro-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 90428512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).