[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate

C28H31NO3 — CID 7411313

IUPAC[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
SMILESCOc1ccc([C@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/t26-,27-/m0/s1
InChIKeyQMRXCZLRIJZFBK-SVBPBHIXSA-N
MW429.56 g/mol
LogP5.86
Rot. Bonds8

About [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate

[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate (PubChem CID 7411313) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate.

Molecular Properties

Compound Name[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
PubChem CID7411313
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate
SMILESCOc1ccc([C@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)c2ccccc2)cc1
InChIInChI=1S/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/t26-,27-/m0/s1
InChIKeyQMRXCZLRIJZFBK-SVBPBHIXSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 3102574
(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 822969
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
[(2R)-1-pyrrolidin-1-ylpropan-2-yl] 4-methoxybenzoate
CID 848692
3-(azepan-1-yl)-2-(4-methoxyphenyl)propanoic acid
CID 117245121
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-methoxyphenyl)pentane-1,5-dione;dihydrochloride
CID 3064490
benzyl-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 67302978
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate?
The IUPAC name of [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate (CID 7411313) is [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate.
What is the SMILES notation for [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate?
The canonical SMILES for [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate is COc1ccc([C@H](OC(=O)c2ccccc2)[C@@H](CN2CCCCC2)c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate?
The InChIKey is QMRXCZLRIJZFBK-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H31NO3/c1-31-25-17-15-23(16-18-25)27(32-28(30)24-13-7-3-8-14-24)26(22-11-5-2-6-12-22)21-29-19-9-4-10-20-29/h2-3,5-8,11-18,26-27H,4,9-10,19-21H2,1H3/t26-,27-/m0/s1.
What are the key properties of [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate?
[(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate has a molecular weight of 429.56 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-piperidin-1-ylpropyl] benzoate is sourced from PubChem (CID 7411313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).