[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

C21H19FN2O3 — CID 7812959

IUPAC[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c1-13(15-7-10-17(22)11-8-15)23-20(25)14(2)27-21(26)19-12-9-16-5-3-4-6-18(16)24-19/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyQJARDIAUPCPDRZ-KBPBESRZSA-N
MW366.39 g/mol
LogP3.80
Rot. Bonds5

About [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 7812959) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID7812959
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O3/c1-13(15-7-10-17(22)11-8-15)23-20(25)14(2)27-21(26)19-12-9-16-5-3-4-6-18(16)24-19/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1
InChIKeyQJARDIAUPCPDRZ-KBPBESRZSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812845
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
CID 100842274
[1-(carbamoylamino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 3388665
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55477096
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812991
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663691
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
N-[1-(4-fluorophenyl)ethyl]-2-naphthalen-2-yloxypropanamide
CID 46763869
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33059231
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139258

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 7812959) is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is C[C@H](OC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is QJARDIAUPCPDRZ-KBPBESRZSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-13(15-7-10-17(22)11-8-15)23-20(25)14(2)27-21(26)19-12-9-16-5-3-4-6-18(16)24-19/h3-14H,1-2H3,(H,23,25)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 366.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 7812959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).