[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate

C19H24NO3+ — CID 7354101

IUPAC[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
SMILESC[C@@H]1C[C@](OC(=O)c2ccco2)(c2ccccc2)[C@H](C)C[NH+]1C
InChIInChI=1S/C19H23NO3/c1-14-13-20(3)15(2)12-19(14,16-8-5-4-6-9-16)23-18(21)17-10-7-11-22-17/h4-11,14-15H,12-13H2,1-3H3/p+1/t14-,15-,19-/m1/s1
InChIKeyHGXBXQXWBLWWHO-SPYBWZPUSA-O
MW314.41 g/mol
LogP2.27
Rot. Bonds3

About [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate

[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate (PubChem CID 7354101) has the molecular formula C19H24NO3+ and a molecular weight of 314.41 g/mol. Its IUPAC name is [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
PubChem CID7354101
Molecular FormulaC19H24NO3+
Molecular Weight314.41 g/mol
Exact Mass314.18
IUPAC Name[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
SMILESC[C@@H]1C[C@](OC(=O)c2ccco2)(c2ccccc2)[C@H](C)C[NH+]1C
InChIInChI=1S/C19H23NO3/c1-14-13-20(3)15(2)12-19(14,16-8-5-4-6-9-16)23-18(21)17-10-7-11-22-17/h4-11,14-15H,12-13H2,1-3H3/p+1/t14-,15-,19-/m1/s1
InChIKeyHGXBXQXWBLWWHO-SPYBWZPUSA-O
XLogP2.27
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate with MolForge

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Related Compounds

[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] benzoate
CID 7071864
1,1'-biphenyl;methyl furan-2-carboxylate
CID 159970386
(1-methyl-4-phenyl-4-propanoyloxypiperidin-3-yl) furan-2-carboxylate
CID 12929320
(1-benzoyloxy-2,2,6,6-tetramethylpiperidin-4-yl) furan-2-carboxylate
CID 1272692
2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
CID 90974759
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
2-[(2S,4S,5S)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl]ethylazanium
CID 7079867
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
furan-2-yl-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 672092
[16-(furan-2-carbonyloxy)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] furan-2-carboxylate
CID 170936704
[4-[(2S,4S,5R)-4-hydroxy-1,2,5-trimethylpiperidin-1-ium-4-yl]-2-methylbut-3-yn-2-yl] benzoate
CID 7320909
furan-2-yl-(1-phenylcyclobutyl)methanone
CID 63947949

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate?
The IUPAC name of [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate (CID 7354101) is [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate.
What is the SMILES notation for [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate?
The canonical SMILES for [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate is C[C@@H]1C[C@](OC(=O)c2ccco2)(c2ccccc2)[C@H](C)C[NH+]1C.
What is the InChIKey of [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate?
The InChIKey is HGXBXQXWBLWWHO-SPYBWZPUSA-O. The full InChI is InChI=1S/C19H23NO3/c1-14-13-20(3)15(2)12-19(14,16-8-5-4-6-9-16)23-18(21)17-10-7-11-22-17/h4-11,14-15H,12-13H2,1-3H3/p+1/t14-,15-,19-/m1/s1.
What are the key properties of [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate?
[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate is sourced from PubChem (CID 7354101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).