tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one

C40H60N2O9 — CID 165078791

IUPACtert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)CC1=O.C[C@@H]1CN[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C17H23NO3.C12H15NO.C10H18O5.CH4/c1-12-11-18(16(20)21-17(2,3)4)14(10-15(12)19)13-8-6-5-7-9-13;1-9-8-13-11(7-12(9)14)10-5-3-2-4-6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h5-9,12,14H,10-11H2,1-4H3;2-6,9,11,13H,7-8H2,1H3;1-6H3;1H4/t12-,14-;9-,11-;;/m11../s1
InChIKeyUTQLWHJJPVANCN-RRVRCYTBSA-N
MW712.93 g/mol
LogP9.01
Rot. Bonds2

About tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one

tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one (PubChem CID 165078791) has the molecular formula C40H60N2O9 and a molecular weight of 712.93 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one
PubChem CID165078791
Molecular FormulaC40H60N2O9
Molecular Weight712.93 g/mol
Exact Mass712.43
IUPAC Nametert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)CC1=O.C[C@@H]1CN[C@@H](c2ccccc2)CC1=O
InChIInChI=1S/C17H23NO3.C12H15NO.C10H18O5.CH4/c1-12-11-18(16(20)21-17(2,3)4)14(10-15(12)19)13-8-6-5-7-9-13;1-9-8-13-11(7-12(9)14)10-5-3-2-4-6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h5-9,12,14H,10-11H2,1-4H3;2-6,9,11,13H,7-8H2,1H3;1-6H3;1H4/t12-,14-;9-,11-;;/m11../s1
InChIKeyUTQLWHJJPVANCN-RRVRCYTBSA-N
XLogP9.01
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
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1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl 2-dimethoxyphosphoryl-3-oxo-5-phenylpyrrolidine-1-carboxylate
CID 72962244

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one?
The IUPAC name of tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one (CID 165078791) is tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one.
What is the SMILES notation for tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one?
The canonical SMILES for tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccccc2)CC1=O.C[C@@H]1CN[C@@H](c2ccccc2)CC1=O.
What is the InChIKey of tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one?
The InChIKey is UTQLWHJJPVANCN-RRVRCYTBSA-N. The full InChI is InChI=1S/C17H23NO3.C12H15NO.C10H18O5.CH4/c1-12-11-18(16(20)21-17(2,3)4)14(10-15(12)19)13-8-6-5-7-9-13;1-9-8-13-11(7-12(9)14)10-5-3-2-4-6-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;/h5-9,12,14H,10-11H2,1-4H3;2-6,9,11,13H,7-8H2,1H3;1-6H3;1H4/t12-,14-;9-,11-;;/m11../s1.
What are the key properties of tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one?
tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one has a molecular weight of 712.93 g/mol, XLogP of 9.01, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-methyl-4-oxo-2-phenylpiperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(2R,5R)-5-methyl-2-phenylpiperidin-4-one is sourced from PubChem (CID 165078791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).