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

C15H19F2NO2 — CID 95207559

IUPACethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCNC1
InChIInChI=1S/C15H19F2NO2/c1-2-20-14(19)15(6-3-7-18-10-15)9-11-4-5-12(16)8-13(11)17/h4-5,8,18H,2-3,6-7,9-10H2,1H3/t15-/m0/s1
InChIKeyVKZYVTMVVZVQAP-HNNXBMFYSA-N
MW283.32 g/mol
LogP2.44
Rot. Bonds4

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

ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 95207559) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID95207559
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCNC1
InChIInChI=1S/C15H19F2NO2/c1-2-20-14(19)15(6-3-7-18-10-15)9-11-4-5-12(16)8-13(11)17/h4-5,8,18H,2-3,6-7,9-10H2,1H3/t15-/m0/s1
InChIKeyVKZYVTMVVZVQAP-HNNXBMFYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 95213169
ethyl 3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 56753093
ethyl 3-[(2,4-difluorophenyl)methyl]-1-ethylsulfonylpiperidine-3-carboxylate
CID 45250093
ethyl (3S)-3-benzylpiperidine-3-carboxylate
CID 10800527
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 (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methoxy-4-oxobutanoyl)piperidine-3-carboxylate
CID 45233977
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
3-[(4-bromo-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 63132459
2-(4-fluoro-2-methylphenyl)-1-(3-propylpiperidin-3-yl)ethanone
CID 114350405

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 95207559) is ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCNC1.
What is the InChIKey of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is VKZYVTMVVZVQAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-2-20-14(19)15(6-3-7-18-10-15)9-11-4-5-12(16)8-13(11)17/h4-5,8,18H,2-3,6-7,9-10H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 95207559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).