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

C26H23ClN2O6 — CID 127032346

IUPACmethyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H23ClN2O6/c1-35-26(32)18-8-6-16(7-9-18)15-28-23(31)14-21(20-4-2-3-5-22(20)27)25(29(33)34)24(28)17-10-12-19(30)13-11-17/h2-13,21,24-25,30H,14-15H2,1H3/t21-,24+,25-/m0/s1
InChIKeyGYDHBUPDAKGMRJ-GPUOULLFSA-N
MW494.93 g/mol
LogP4.73
Rot. Bonds6

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

methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate (PubChem CID 127032346) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate
PubChem CID127032346
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Namemethyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C26H23ClN2O6/c1-35-26(32)18-8-6-16(7-9-18)15-28-23(31)14-21(20-4-2-3-5-22(20)27)25(29(33)34)24(28)17-10-12-19(30)13-11-17/h2-13,21,24-25,30H,14-15H2,1H3/t21-,24+,25-/m0/s1
InChIKeyGYDHBUPDAKGMRJ-GPUOULLFSA-N
XLogP4.73
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.73
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'}

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Related Compounds

(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127030823
(4S,5S,6R)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-5-nitropiperidin-2-one
CID 127030825
methyl 4-[[(2R,3S,4S)-2-(4-hydroxyphenyl)-3-nitro-6-oxo-4-phenylpiperidin-1-yl]methyl]benzoate
CID 127032345
(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-5-nitropiperidin-2-one
CID 127032679
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methylphenyl)methyl]-5-nitropiperidin-2-one
CID 127032680
(4S,5S,6R)-4-(2-chlorophenyl)-6-(4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-nitropiperidin-2-one
CID 127032681
(4S,5S,6R)-1-benzyl-4-(2-chlorophenyl)-6-(4-hydroxy-3-methoxyphenyl)-5-nitropiperidin-2-one
CID 127033852

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate (CID 127032346) is methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C[C@@H](c3ccccc3Cl)[C@H]([N+](=O)[O-])[C@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate?
The InChIKey is GYDHBUPDAKGMRJ-GPUOULLFSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-35-26(32)18-8-6-16(7-9-18)15-28-23(31)14-21(20-4-2-3-5-22(20)27)25(29(33)34)24(28)17-10-12-19(30)13-11-17/h2-13,21,24-25,30H,14-15H2,1H3/t21-,24+,25-/m0/s1.
What are the key properties of methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate?
methyl 4-[[(2R,3S,4S)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate has a molecular weight of 494.93 g/mol, XLogP of 4.73, 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)-4-(2-chlorophenyl)-2-(4-hydroxyphenyl)-3-nitro-6-oxopiperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 127032346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).