methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate

C26H24N2O6 — CID 127032345

IUPACmethyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H24N2O6/c1-34-26(31)20-9-7-17(8-10-20)16-27-23(30)15-22(18-5-3-2-4-6-18)25(28(32)33)24(27)19-11-13-21(29)14-12-19/h2-14,22,24-25,29H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyUFFPHURXCRIQLV-CAOCKLPOSA-N
MW460.49 g/mol
LogP4.08
Rot. Bonds6

About methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate

methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate (PubChem CID 127032345) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate
PubChem CID127032345
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H24N2O6/c1-34-26(31)20-9-7-17(8-10-20)16-27-23(30)15-22(18-5-3-2-4-6-18)25(28(32)33)24(27)19-11-13-21(29)14-12-19/h2-14,22,24-25,29H,15-16H2,1H3/t22-,24+,25-/m0/s1
InChIKeyUFFPHURXCRIQLV-CAOCKLPOSA-N
XLogP4.08
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]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 methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate (CID 127032345) is methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate?
The InChIKey is UFFPHURXCRIQLV-CAOCKLPOSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-34-26(31)20-9-7-17(8-10-20)16-27-23(30)15-22(18-5-3-2-4-6-18)25(28(32)33)24(27)19-11-13-21(29)14-12-19/h2-14,22,24-25,29H,15-16H2,1H3/t22-,24+,25-/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate?
methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate has a molecular weight of 460.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 127032345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).