[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate

C19H21NO2 — CID 59674765

IUPAC[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CNCC[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-14-7-5-6-10-16(14)19(21)22-18-13-20-12-11-17(18)15-8-3-2-4-9-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyILFDNVMMEVXPPS-MSOLQXFVSA-N
MW295.38 g/mol
LogP3.30
Rot. Bonds3

About [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate

[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate (PubChem CID 59674765) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate
PubChem CID59674765
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@H]1CNCC[C@@H]1c1ccccc1
InChIInChI=1S/C19H21NO2/c1-14-7-5-6-10-16(14)19(21)22-18-13-20-12-11-17(18)15-8-3-2-4-9-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m1/s1
InChIKeyILFDNVMMEVXPPS-MSOLQXFVSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate?
The IUPAC name of [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate (CID 59674765) is [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate?
The canonical SMILES for [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@H]1CNCC[C@@H]1c1ccccc1.
What is the InChIKey of [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate?
The InChIKey is ILFDNVMMEVXPPS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H21NO2/c1-14-7-5-6-10-16(14)19(21)22-18-13-20-12-11-17(18)15-8-3-2-4-9-15/h2-10,17-18,20H,11-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate?
[(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate has a molecular weight of 295.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenylpiperidin-3-yl] 2-methylbenzoate is sourced from PubChem (CID 59674765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).