ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate

C24H30FNO4 — CID 42943474

IUPACethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)c2c(C)oc(C)c2C)CC1
InChIInChI=1S/C24H30FNO4/c1-5-29-22(27)14-21(18-6-8-20(25)9-7-18)19-10-12-26(13-11-19)24(28)23-15(2)16(3)30-17(23)4/h6-9,19,21H,5,10-14H2,1-4H3
InChIKeySXCVBFRHMISCTO-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.93
Rot. Bonds6

About ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate

ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate (PubChem CID 42943474) has the molecular formula C24H30FNO4 and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate
PubChem CID42943474
Molecular FormulaC24H30FNO4
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Nameethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate
SMILESCCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)c2c(C)oc(C)c2C)CC1
InChIInChI=1S/C24H30FNO4/c1-5-29-22(27)14-21(18-6-8-20(25)9-7-18)19-10-12-26(13-11-19)24(28)23-15(2)16(3)30-17(23)4/h6-9,19,21H,5,10-14H2,1-4H3
InChIKeySXCVBFRHMISCTO-UHFFFAOYSA-N
XLogP4.93
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51936842
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate
CID 42951684
ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
CID 37039387
ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
CID 37039719
ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 37039173
ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51939416
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
ethyl (3R)-3-phenyl-3-[1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidin-4-yl]propanoate
CID 51957756
ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
CID 33367384
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate (CID 42943474) is ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate is CCOC(=O)CC(c1ccc(F)cc1)C1CCN(C(=O)c2c(C)oc(C)c2C)CC1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate?
The InChIKey is SXCVBFRHMISCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4/c1-5-29-22(27)14-21(18-6-8-20(25)9-7-18)19-10-12-26(13-11-19)24(28)23-15(2)16(3)30-17(23)4/h6-9,19,21H,5,10-14H2,1-4H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate?
ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate has a molecular weight of 415.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate is sourced from PubChem (CID 42943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).