diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate

C23H25NO5 — CID 100887053

IUPACdiethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-22(26)17-19(15-11-7-5-8-12-15)24-20(16-13-9-6-10-14-16)18(21(17)25)23(27)29-4-2/h5-14,17-20,24H,3-4H2,1-2H3/t17-,18+,19-,20+
InChIKeyNTLGEBKONYGIQW-FGYAAKKASA-N
MW395.46 g/mol
LogP3.00
Rot. Bonds6

About diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate

diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate (PubChem CID 100887053) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
PubChem CID100887053
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namediethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-22(26)17-19(15-11-7-5-8-12-15)24-20(16-13-9-6-10-14-16)18(21(17)25)23(27)29-4-2/h5-14,17-20,24H,3-4H2,1-2H3/t17-,18+,19-,20+
InChIKeyNTLGEBKONYGIQW-FGYAAKKASA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4S,5S)-2-oxo-4,5-diphenylpyrrolidine-3-carboxylate
CID 129438808
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl 2-oxo-6-phenyl-4-(trifluoromethyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91071103
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 3,5-dioxo-7-phenyl-2,6,7,8-tetrahydroimidazo[1,5-c]pyrimidine-8-carboxylate
CID 138402950
ethyl (2S,3R)-2-phenylpyrrolidine-3-carboxylate
CID 96575888
ethyl (2S,4S,5R)-4-acetyl-5-phenylpyrrolidine-2-carboxylate
CID 102082926
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 6997580

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate?
The IUPAC name of diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate (CID 100887053) is diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate?
The canonical SMILES for diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate is CCOC(=O)[C@H]1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccccc2)N[C@@H]1c1ccccc1.
What is the InChIKey of diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate?
The InChIKey is NTLGEBKONYGIQW-FGYAAKKASA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-28-22(26)17-19(15-11-7-5-8-12-15)24-20(16-13-9-6-10-14-16)18(21(17)25)23(27)29-4-2/h5-14,17-20,24H,3-4H2,1-2H3/t17-,18+,19-,20+.
What are the key properties of diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate?
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 100887053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).