ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate

C24H25F4NO3 — CID 10767316

IUPACethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C24H25F4NO3/c1-2-32-24(30)16-4-3-9-29(14-16)10-11-31-15-21(19-12-17(25)5-7-22(19)27)20-13-18(26)6-8-23(20)28/h5-8,12-13,15-16H,2-4,9-11,14H2,1H3/t16-/m1/s1
InChIKeyOMLDRAUJFVGMGY-MRXNPFEDSA-N
MW451.46 g/mol
LogP4.92
Rot. Bonds8

About ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate (PubChem CID 10767316) has the molecular formula C24H25F4NO3 and a molecular weight of 451.46 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
PubChem CID10767316
Molecular FormulaC24H25F4NO3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Nameethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1
InChIInChI=1S/C24H25F4NO3/c1-2-32-24(30)16-4-3-9-29(14-16)10-11-31-15-21(19-12-17(25)5-7-22(19)27)20-13-18(26)6-8-23(20)28/h5-8,12-13,15-16H,2-4,9-11,14H2,1H3/t16-/m1/s1
InChIKeyOMLDRAUJFVGMGY-MRXNPFEDSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-[2-[(E)-[(2,4-difluorophenyl)-(2,5-difluorophenyl)methylidene]amino]oxyethyl]piperidine-3-carboxylate
CID 10719825
ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 139817250
2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
CID 70230542
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidin-1-ium-3-carboxylate chloride
CID 10767315
ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10598185
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate (CID 10767316) is ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCOC=C(c2cc(F)ccc2F)c2cc(F)ccc2F)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate?
The InChIKey is OMLDRAUJFVGMGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F4NO3/c1-2-32-24(30)16-4-3-9-29(14-16)10-11-31-15-21(19-12-17(25)5-7-22(19)27)20-13-18(26)6-8-23(20)28/h5-8,12-13,15-16H,2-4,9-11,14H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate has a molecular weight of 451.46 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 10767316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).