ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

C23H23F2NO4 — CID 25458532

IUPACethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccccc2)C1
InChIInChI=1S/C23H23F2NO4/c1-2-30-22(29)23(14-17-9-10-18(24)13-19(17)25)11-6-12-26(15-23)21(28)20(27)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3/t23-/m0/s1
InChIKeyZRXMRKAYWHLURB-QHCPKHFHSA-N
MW415.44 g/mol
LogP3.56
Rot. Bonds6

About ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate

ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate (PubChem CID 25458532) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
PubChem CID25458532
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccccc2)C1
InChIInChI=1S/C23H23F2NO4/c1-2-30-22(29)23(14-17-9-10-18(24)13-19(17)25)11-6-12-26(15-23)21(28)20(27)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3/t23-/m0/s1
InChIKeyZRXMRKAYWHLURB-QHCPKHFHSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2,4-difluorophenyl)methyl]-1-[2-(furan-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 45230018
ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate
CID 26321946
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2-methoxybenzoyl)piperidine-3-carboxylate
CID 45216972
ethyl (3S)-1-(2-acetamidoacetyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 25368919
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
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 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 45204834

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate (CID 25458532) is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(C(=O)C(=O)c2ccccc2)C1.
What is the InChIKey of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
The InChIKey is ZRXMRKAYWHLURB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-2-30-22(29)23(14-17-9-10-18(24)13-19(17)25)11-6-12-26(15-23)21(28)20(27)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3/t23-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate?
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]-1-(2-oxo-2-phenylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 25458532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).