diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate

C21H29NO6 — CID 54517685

IUPACdiethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate
SMILESCCOC(=O)C(CCC1CCNCC1)(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H29NO6/c1-3-26-19(24)21(20(25)27-4-2,13-10-16-11-14-22-15-12-16)28-18(23)17-8-6-5-7-9-17/h5-9,16,22H,3-4,10-15H2,1-2H3
InChIKeyYNNVTJIWWMHSHE-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.49
Rot. Bonds9

About diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate

diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate (PubChem CID 54517685) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate
PubChem CID54517685
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namediethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate
SMILESCCOC(=O)C(CCC1CCNCC1)(OC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C21H29NO6/c1-3-26-19(24)21(20(25)27-4-2,13-10-16-11-14-22-15-12-16)28-18(23)17-8-6-5-7-9-17/h5-9,16,22H,3-4,10-15H2,1-2H3
InChIKeyYNNVTJIWWMHSHE-UHFFFAOYSA-N
XLogP2.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;2-piperidin-4-ylethyl benzoate
CID 162054470
CID 158970570
CID 158970570
3-(azepan-4-yl)-1-phenylpropan-1-one
CID 142133654
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate
CID 10044790
ethane;N-methyl-N-(4-piperidin-4-ylbutyl)benzamide
CID 142036974
2-piperidin-4-ylethyl propanoate
CID 53408774
diethyl 2-(2-piperidin-4-ylethyl)propanedioate
CID 57155204
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate?
The IUPAC name of diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate (CID 54517685) is diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate.
What is the SMILES notation for diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate?
The canonical SMILES for diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate is CCOC(=O)C(CCC1CCNCC1)(OC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate?
The InChIKey is YNNVTJIWWMHSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-3-26-19(24)21(20(25)27-4-2,13-10-16-11-14-22-15-12-16)28-18(23)17-8-6-5-7-9-17/h5-9,16,22H,3-4,10-15H2,1-2H3.
What are the key properties of diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate?
diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate has a molecular weight of 391.46 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzoyloxy-2-(2-piperidin-4-ylethyl)propanedioate is sourced from PubChem (CID 54517685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).