[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate

C25H25NO3 — CID 59674874

IUPAC[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)O[C@@H]3CNCC[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25NO3/c1-28-22-13-11-19(12-14-22)18-7-9-21(10-8-18)25(27)29-24-17-26-16-15-23(24)20-5-3-2-4-6-20/h2-14,23-24,26H,15-17H2,1H3/t23-,24+/m0/s1
InChIKeyFDIRDNLBRJOQQZ-BJKOFHAPSA-N
MW387.48 g/mol
LogP4.66
Rot. Bonds5

About [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate

[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate (PubChem CID 59674874) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate.

Molecular Properties

Compound Name[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
PubChem CID59674874
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
SMILESCOc1ccc(-c2ccc(C(=O)O[C@@H]3CNCC[C@H]3c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25NO3/c1-28-22-13-11-19(12-14-22)18-7-9-21(10-8-18)25(27)29-24-17-26-16-15-23(24)20-5-3-2-4-6-20/h2-14,23-24,26H,15-17H2,1H3/t23-,24+/m0/s1
InChIKeyFDIRDNLBRJOQQZ-BJKOFHAPSA-N
XLogP4.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate?
The IUPAC name of [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate (CID 59674874) is [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate.
What is the SMILES notation for [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate?
The canonical SMILES for [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate is COc1ccc(-c2ccc(C(=O)O[C@@H]3CNCC[C@H]3c3ccccc3)cc2)cc1.
What is the InChIKey of [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate?
The InChIKey is FDIRDNLBRJOQQZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H25NO3/c1-28-22-13-11-19(12-14-22)18-7-9-21(10-8-18)25(27)29-24-17-26-16-15-23(24)20-5-3-2-4-6-20/h2-14,23-24,26H,15-17H2,1H3/t23-,24+/m0/s1.
What are the key properties of [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate?
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate has a molecular weight of 387.48 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate is sourced from PubChem (CID 59674874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).