(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C24H28ClF2NO3 — CID 45264916

IUPAC(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(F)ccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIInChI=1S/C24H27F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h5-8,12-13,15,18H,3-4,9-11,14H2,1-2H3,(H,28,29);1H/t18-;/m1./s1
InChIKeyVGPQFCMUNKJTQB-GMUIIQOCSA-N
MW451.94 g/mol
LogP5.21
Rot. Bonds7

About (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45264916) has the molecular formula C24H28ClF2NO3 and a molecular weight of 451.94 g/mol. Its IUPAC name is (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45264916
Molecular FormulaC24H28ClF2NO3
Molecular Weight451.94 g/mol
Exact Mass451.17
IUPAC Name(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCc1cc(F)ccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C.Cl
InChIInChI=1S/C24H27F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h5-8,12-13,15,18H,3-4,9-11,14H2,1-2H3,(H,28,29);1H/t18-;/m1./s1
InChIKeyVGPQFCMUNKJTQB-GMUIIQOCSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 45264916) is (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is Cc1cc(F)ccc1C(=COCCN1CCC[C@@H](C(=O)O)C1)c1ccc(F)cc1C.Cl.
What is the InChIKey of (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is VGPQFCMUNKJTQB-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H27F2NO3.ClH/c1-16-12-19(25)5-7-21(16)23(22-8-6-20(26)13-17(22)2)15-30-11-10-27-9-3-4-18(14-27)24(28)29;/h5-8,12-13,15,18H,3-4,9-11,14H2,1-2H3,(H,28,29);1H/t18-;/m1./s1.
What are the key properties of (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 451.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2,2-bis(4-fluoro-2-methylphenyl)ethenoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45264916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).