[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate

C22H27NO3 — CID 40529228

IUPAC[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@]1(OC(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-17-15-23(3)18(2)14-22(17,19-10-6-4-7-11-19)26-21(24)16-25-20-12-8-5-9-13-20/h4-13,17-18H,14-16H2,1-3H3/t17-,18+,22-/m1/s1
InChIKeyORZSEJAIMNPLCR-KGVIQGDOSA-N
MW353.46 g/mol
LogP3.86
Rot. Bonds5

About [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate

[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate (PubChem CID 40529228) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
PubChem CID40529228
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@]1(OC(=O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO3/c1-17-15-23(3)18(2)14-22(17,19-10-6-4-7-11-19)26-21(24)16-25-20-12-8-5-9-13-20/h4-13,17-18H,14-16H2,1-3H3/t17-,18+,22-/m1/s1
InChIKeyORZSEJAIMNPLCR-KGVIQGDOSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,4R,5S)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate
CID 27573473
(1,3-dimethyl-4-phenylazepan-4-yl) propanoate;[(2S,4S,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] propanoate
CID 70147210
[(2R,3S)-1,2-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 76969825
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate
CID 3049045
[(3S,4S)-1,4-dimethyl-3-phenylpyrrolidin-3-yl] propanoate
CID 97299990
[2,5-dimethyl-4-phenyl-1-(3-phenylprop-2-ynyl)piperidin-4-yl] propanoate;hydrochloride
CID 3049044
[(5R)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 23765182
[(5S)-2,5-dimethyl-1-(2-methylpropyl)-4-phenylpiperidin-4-yl] acetate
CID 6618334
(2,5-dimethyl-4-phenyl-1-propan-2-ylpiperidin-4-yl) benzoate
CID 2868081
[(2R,3S,5R)-5-tert-butyl-1,2-dimethyl-3-phenylpiperidin-3-yl] propanoate
CID 11894409
2,3-dihydroxybutanedioic acid;(1,2-dimethyl-3-phenylpyrrolidin-3-yl) propanoate
CID 24845621
bis((2S,3S)-2,3-dihydroxybutanedioic acid);[2,5-dimethyl-4-phenyl-1-(3-pyrrolidin-1-ylpropyl)piperidin-4-yl] propanoate
CID 3041645

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate?
The IUPAC name of [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate (CID 40529228) is [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate.
What is the SMILES notation for [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate?
The canonical SMILES for [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate is C[C@@H]1CN(C)[C@@H](C)C[C@]1(OC(=O)COc1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate?
The InChIKey is ORZSEJAIMNPLCR-KGVIQGDOSA-N. The full InChI is InChI=1S/C22H27NO3/c1-17-15-23(3)18(2)14-22(17,19-10-6-4-7-11-19)26-21(24)16-25-20-12-8-5-9-13-20/h4-13,17-18H,14-16H2,1-3H3/t17-,18+,22-/m1/s1.
What are the key properties of [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate?
[(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate has a molecular weight of 353.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 2-phenoxyacetate is sourced from PubChem (CID 40529228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).