ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate

C21H21F2NO5 — CID 45230018

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccco2)C1
InChIInChI=1S/C21H21F2NO5/c1-2-28-20(27)21(12-14-6-7-15(22)11-16(14)23)8-4-9-24(13-21)19(26)18(25)17-5-3-10-29-17/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3
InChIKeyVISFWJXYEVIMBT-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.16
Rot. Bonds6

About ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate

ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate (PubChem CID 45230018) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
PubChem CID45230018
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccco2)C1
InChIInChI=1S/C21H21F2NO5/c1-2-28-20(27)21(12-14-6-7-15(22)11-16(14)23)8-4-9-24(13-21)19(26)18(25)17-5-3-10-29-17/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3
InChIKeyVISFWJXYEVIMBT-UHFFFAOYSA-N
XLogP3.16
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 45224019
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 25458532
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 25368919
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylate
CID 25453894
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(3,4-dimethoxybenzoyl)piperidine-3-carboxylate
CID 45252837
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-(3-fluoro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 42393007
ethyl (3R)-3-[(2,4-difluorophenyl)methyl]-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidine-3-carboxylate
CID 26320497

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate (CID 45230018) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccco2)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
The InChIKey is VISFWJXYEVIMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-2-28-20(27)21(12-14-6-7-15(22)11-16(14)23)8-4-9-24(13-21)19(26)18(25)17-5-3-10-29-17/h3,5-7,10-11H,2,4,8-9,12-13H2,1H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate has a molecular weight of 405.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 45230018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).