ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate

C26H27FN2O4 — CID 37039719

IUPACethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H27FN2O4/c1-2-33-25(31)16-21(17-7-9-19(27)10-8-17)18-11-13-29(14-12-18)26(32)22-15-24(30)28-23-6-4-3-5-20(22)23/h3-10,15,18,21H,2,11-14,16H2,1H3,(H,28,30)/t21-/m1/s1
InChIKeyKONXSFTYSSEZCO-OAQYLSRUSA-N
MW450.51 g/mol
LogP4.26
Rot. Bonds6

About ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate

ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate (PubChem CID 37039719) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
PubChem CID37039719
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Nameethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H27FN2O4/c1-2-33-25(31)16-21(17-7-9-19(27)10-8-17)18-11-13-29(14-12-18)26(32)22-15-24(30)28-23-6-4-3-5-20(22)23/h3-10,15,18,21H,2,11-14,16H2,1H3,(H,28,30)/t21-/m1/s1
InChIKeyKONXSFTYSSEZCO-OAQYLSRUSA-N
XLogP4.26
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate (CID 37039719) is ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate is CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1.
What is the InChIKey of ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate?
The InChIKey is KONXSFTYSSEZCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-2-33-25(31)16-21(17-7-9-19(27)10-8-17)18-11-13-29(14-12-18)26(32)22-15-24(30)28-23-6-4-3-5-20(22)23/h3-10,15,18,21H,2,11-14,16H2,1H3,(H,28,30)/t21-/m1/s1.
What are the key properties of ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate?
ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate has a molecular weight of 450.51 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate is sourced from PubChem (CID 37039719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).