[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate

C20H23NO4 — CID 59674872

IUPAC[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CNCC[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO4/c1-23-17-9-8-15(12-18(17)24-2)20(22)25-19-13-21-11-10-16(19)14-6-4-3-5-7-14/h3-9,12,16,19,21H,10-11,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyKJPNZLBKIXEGTI-APWZRJJASA-N
MW341.41 g/mol
LogP3.01
Rot. Bonds5

About [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate

[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate (PubChem CID 59674872) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
PubChem CID59674872
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H]2CNCC[C@@H]2c2ccccc2)cc1OC
InChIInChI=1S/C20H23NO4/c1-23-17-9-8-15(12-18(17)24-2)20(22)25-19-13-21-11-10-16(19)14-6-4-3-5-7-14/h3-9,12,16,19,21H,10-11,13H2,1-2H3/t16-,19+/m1/s1
InChIKeyKJPNZLBKIXEGTI-APWZRJJASA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;(4-phenylpiperidin-3-yl) benzoate
CID 90732445
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
[(3R)-4-(3-methylphenyl)piperidin-3-yl] 2-methoxybenzoate
CID 142245480
3-methoxy-N-methyl-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzamide
CID 69155626
[(3R)-4-phenylpiperidin-3-yl] pyridine-4-carboxylate;2,2,2-trifluoroacetic acid
CID 142245581
4-methoxy-3-(3-methoxypropoxy)-N-(4-phenylpiperidin-3-yl)-N-propan-2-ylbenzamide
CID 70910455
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
(E)-but-2-enedioic acid;3-methoxy-4-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]benzonitrile
CID 158801324
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
3,4-dimethoxy-N-(4-methylpiperidin-3-yl)benzamide
CID 63326349
methyl 3-(3-hydroxypiperidin-4-yl)benzoate;toluene
CID 174397755

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate (CID 59674872) is [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@H]2CNCC[C@@H]2c2ccccc2)cc1OC.
What is the InChIKey of [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate?
The InChIKey is KJPNZLBKIXEGTI-APWZRJJASA-N. The full InChI is InChI=1S/C20H23NO4/c1-23-17-9-8-15(12-18(17)24-2)20(22)25-19-13-21-11-10-16(19)14-6-4-3-5-7-14/h3-9,12,16,19,21H,10-11,13H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate?
[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 59674872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).