5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate

C19H25NO5 — CID 12996378

IUPAC5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-11-13(18(23)25-19(2,3)4)15(12-9-7-6-8-10-12)20-16(21)14(11)17(22)24-5/h6-11,13-15H,1-5H3,(H,20,21)/t11-,13+,14+,15+/m1/s1
InChIKeyJPJZVHDYJBOPCE-UNQGMJICSA-N
MW347.41 g/mol
LogP2.24
Rot. Bonds3

About 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate (PubChem CID 12996378) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
PubChem CID12996378
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C19H25NO5/c1-11-13(18(23)25-19(2,3)4)15(12-9-7-6-8-10-12)20-16(21)14(11)17(22)24-5/h6-11,13-15H,1-5H3,(H,20,21)/t11-,13+,14+,15+/m1/s1
InChIKeyJPJZVHDYJBOPCE-UNQGMJICSA-N
XLogP2.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
methyl (5R,6S)-4-oxo-6-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 917124
tert-butyl (4S,5S)-2,2-dioxo-4-phenyloxathiazolidine-5-carboxylate
CID 122363940
3-O-tert-butyl 6a-O-methyl (2S,3S,3aS,6aS)-2-phenyl-2,3,3a,4,5,6-hexahydro-1H-cyclopenta[b]pyrrole-3,6a-dicarboxylate
CID 132597008
methyl (4R,5R,6S)-1-cyclopropyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 51680443
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
dimethyl (2S,3R,4S,5R)-2-(4-hydroxyphenyl)-5-phenylpyrrolidine-3,4-dicarboxylate
CID 101222066
methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (2S,3S,6S)-2-methyl-4-oxo-6-phenylpiperidine-3-carboxylate
CID 102519097
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
tert-butyl (2S)-5-phenylpyrrolidine-2-carboxylate
CID 15837692
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate (CID 12996378) is 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate is COC(=O)[C@@H]1C(=O)N[C@@H](c2ccccc2)[C@@H](C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate?
The InChIKey is JPJZVHDYJBOPCE-UNQGMJICSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11-13(18(23)25-19(2,3)4)15(12-9-7-6-8-10-12)20-16(21)14(11)17(22)24-5/h6-11,13-15H,1-5H3,(H,20,21)/t11-,13+,14+,15+/m1/s1.
What are the key properties of 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 12996378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).