ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride

C25H30ClF2NO3 — CID 139817250

IUPACethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCCN(CCCOC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C25H29F2NO3.ClH/c1-2-31-25(29)21-5-3-14-28(17-21)15-4-16-30-18-24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20;/h6-13,18,21H,2-5,14-17H2,1H3;1H/t21-;/m1./s1
InChIKeyMXBJUXUKBSBNQH-ZMBIFBSDSA-N
MW465.97 g/mol
LogP5.46
Rot. Bonds9

About ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride

ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride (PubChem CID 139817250) has the molecular formula C25H30ClF2NO3 and a molecular weight of 465.97 g/mol. Its IUPAC name is ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
PubChem CID139817250
Molecular FormulaC25H30ClF2NO3
Molecular Weight465.97 g/mol
Exact Mass465.19
IUPAC Nameethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1CCCN(CCCOC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl
InChIInChI=1S/C25H29F2NO3.ClH/c1-2-31-25(29)21-5-3-14-28(17-21)15-4-16-30-18-24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20;/h6-13,18,21H,2-5,14-17H2,1H3;1H/t21-;/m1./s1
InChIKeyMXBJUXUKBSBNQH-ZMBIFBSDSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.46
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

2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
CID 70230542
ethyl (3R)-1-[2-[2,2-bis(2,5-difluorophenyl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10767316
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
CID 10598185
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
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 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate
CID 91123921

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride (CID 139817250) is ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride is CCOC(=O)[C@@H]1CCCN(CCCOC=C(c2ccc(F)cc2)c2ccc(F)cc2)C1.Cl.
What is the InChIKey of ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride?
The InChIKey is MXBJUXUKBSBNQH-ZMBIFBSDSA-N. The full InChI is InChI=1S/C25H29F2NO3.ClH/c1-2-31-25(29)21-5-3-14-28(17-21)15-4-16-30-18-24(19-6-10-22(26)11-7-19)20-8-12-23(27)13-9-20;/h6-13,18,21H,2-5,14-17H2,1H3;1H/t21-;/m1./s1.
What are the key properties of ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride?
ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride has a molecular weight of 465.97 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 139817250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).