dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

C16H17NO6 — CID 95731671

IUPACdimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C16H17NO6/c1-22-15(20)11-8-12(16(21)23-2)17(9-13(11)18)14(19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyKQXKRUDATDKFEL-NWDGAFQWSA-N
MW319.31 g/mol
LogP0.43
Rot. Bonds3

About dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate (PubChem CID 95731671) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
PubChem CID95731671
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namedimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC)N(C(=O)c2ccccc2)CC1=O
InChIInChI=1S/C16H17NO6/c1-22-15(20)11-8-12(16(21)23-2)17(9-13(11)18)14(19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m0/s1
InChIKeyKQXKRUDATDKFEL-NWDGAFQWSA-N
XLogP0.43
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 71669607
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl 5-benzoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 74508494
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (6S)-5-benzoyl-3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745510
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate
CID 11012537
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate (CID 95731671) is dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@H](C(=O)OC)N(C(=O)c2ccccc2)CC1=O.
What is the InChIKey of dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The InChIKey is KQXKRUDATDKFEL-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H17NO6/c1-22-15(20)11-8-12(16(21)23-2)17(9-13(11)18)14(19)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 0.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate is sourced from PubChem (CID 95731671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).