methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate

C26H33NO4 — CID 86591245

IUPACmethyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OC(C)=O)c2)[C@@H](C)C1
InChIInChI=1S/C26H33NO4/c1-19-17-27(18-22(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)23-11-8-12-24(16-23)31-20(2)28/h5-12,16,19,22H,13-15,17-18H2,1-4H3/t19-,22+,26+/m0/s1
InChIKeyZNFIETJSBXCFRX-IATMXGELSA-N
MW423.55 g/mol
LogP4.24
Rot. Bonds7

About methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate

methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate (PubChem CID 86591245) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate
PubChem CID86591245
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namemethyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OC(C)=O)c2)[C@@H](C)C1
InChIInChI=1S/C26H33NO4/c1-19-17-27(18-22(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)23-11-8-12-24(16-23)31-20(2)28/h5-12,16,19,22H,13-15,17-18H2,1-4H3/t19-,22+,26+/m0/s1
InChIKeyZNFIETJSBXCFRX-IATMXGELSA-N
XLogP4.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate 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 methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate (CID 86591245) is methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(OC(C)=O)c2)[C@@H](C)C1.
What is the InChIKey of methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate?
The InChIKey is ZNFIETJSBXCFRX-IATMXGELSA-N. The full InChI is InChI=1S/C26H33NO4/c1-19-17-27(18-22(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)23-11-8-12-24(16-23)31-20(2)28/h5-12,16,19,22H,13-15,17-18H2,1-4H3/t19-,22+,26+/m0/s1.
What are the key properties of methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate?
methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate has a molecular weight of 423.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(3R,4R)-4-(3-acetyloxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-3-phenylpropanoate is sourced from PubChem (CID 86591245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).