ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate

C25H30FN3O4 — CID 70060117

IUPACethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1F)NC(=O)CN1CCCC(CCc2ccncc2)C1=O
InChIInChI=1S/C25H30FN3O4/c1-2-33-25(32)22(16-20-6-3-4-8-21(20)26)28-23(30)17-29-15-5-7-19(24(29)31)10-9-18-11-13-27-14-12-18/h3-4,6,8,11-14,19,22H,2,5,7,9-10,15-17H2,1H3,(H,28,30)/t19?,22-/m0/s1
InChIKeyKIJDVZXEGJIVAT-BPARTEKVSA-N
MW455.53 g/mol
LogP2.68
Rot. Bonds10

About ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate

ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate (PubChem CID 70060117) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate
PubChem CID70060117
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Nameethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1F)NC(=O)CN1CCCC(CCc2ccncc2)C1=O
InChIInChI=1S/C25H30FN3O4/c1-2-33-25(32)22(16-20-6-3-4-8-21(20)26)28-23(30)17-29-15-5-7-19(24(29)31)10-9-18-11-13-27-14-12-18/h3-4,6,8,11-14,19,22H,2,5,7,9-10,15-17H2,1H3,(H,28,30)/t19?,22-/m0/s1
InChIKeyKIJDVZXEGJIVAT-BPARTEKVSA-N
XLogP2.68
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate (CID 70060117) is ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccccc1F)NC(=O)CN1CCCC(CCc2ccncc2)C1=O.
What is the InChIKey of ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate?
The InChIKey is KIJDVZXEGJIVAT-BPARTEKVSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-2-33-25(32)22(16-20-6-3-4-8-21(20)26)28-23(30)17-29-15-5-7-19(24(29)31)10-9-18-11-13-27-14-12-18/h3-4,6,8,11-14,19,22H,2,5,7,9-10,15-17H2,1H3,(H,28,30)/t19?,22-/m0/s1.
What are the key properties of ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate?
ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate has a molecular weight of 455.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(2-fluorophenyl)-2-[[2-[2-oxo-3-(2-pyridin-4-ylethyl)piperidin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 70060117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).