[(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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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).