methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate

C21H29NO5 — CID 563046

IUPACmethyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate
SMILESCOC(=O)C(CCOC(C)=O)C(=O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29NO5/c1-16(23)27-13-10-19(21(25)26-2)20(24)14-17-8-11-22(12-9-17)15-18-6-4-3-5-7-18/h3-7,17,19H,8-15H2,1-2H3
InChIKeyDJLTVBSUBPPDMU-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.60
Rot. Bonds9

About methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate

methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate (PubChem CID 563046) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate
PubChem CID563046
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namemethyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate
SMILESCOC(=O)C(CCOC(C)=O)C(=O)CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H29NO5/c1-16(23)27-13-10-19(21(25)26-2)20(24)14-17-8-11-22(12-9-17)15-18-6-4-3-5-7-18/h3-7,17,19H,8-15H2,1-2H3
InChIKeyDJLTVBSUBPPDMU-UHFFFAOYSA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.60
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

Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
CID 102623
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 102624
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
(3R,4R)-1-Benzyl-3-phenyl-piperidine-4-carboxylic acid ethyl ester
CID 16682153
Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate
CID 107480
Butaverine
CID 189889
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061
ethyl 3-[(2R,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanoate
CID 60160418
Ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate
CID 14666544
(1-Benzyl-4-oxo-piperidin-3-yl)-acetic acid ethyl ester
CID 244863
Methyl 3-(1-benzylpiperidin-2-yl)-2-methylpropanoate
CID 10880349
Ethyl 1-methyl-4-oxo-5-phenyl-piperidine-3-carboxylate
CID 436174

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate?
The IUPAC name of methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate (CID 563046) is methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate is COC(=O)C(CCOC(C)=O)C(=O)CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate?
The InChIKey is DJLTVBSUBPPDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-16(23)27-13-10-19(21(25)26-2)20(24)14-17-8-11-22(12-9-17)15-18-6-4-3-5-7-18/h3-7,17,19H,8-15H2,1-2H3.
What are the key properties of methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate?
methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate has a molecular weight of 375.47 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyloxyethyl)-4-(1-benzylpiperidin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 563046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).