ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate

C17H21NO5 — CID 6457246

IUPACethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)13-7-9-18(10-8-13)16(20)14-5-4-6-15(11-14)23-12(2)19/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyHHCBRFXZDXSNFE-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.03
Rot. Bonds4

About ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate

ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate (PubChem CID 6457246) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
PubChem CID6457246
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1
InChIInChI=1S/C17H21NO5/c1-3-22-17(21)13-7-9-18(10-8-13)16(20)14-5-4-6-15(11-14)23-12(2)19/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyHHCBRFXZDXSNFE-UHFFFAOYSA-N
XLogP2.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
ethyl 1-[2-[3-(morpholine-4-carbonyl)anilino]acetyl]piperidine-4-carboxylate
CID 54836624
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543486

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate (CID 6457246) is ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(OC(C)=O)c2)CC1.
What is the InChIKey of ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate?
The InChIKey is HHCBRFXZDXSNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-22-17(21)13-7-9-18(10-8-13)16(20)14-5-4-6-15(11-14)23-12(2)19/h4-6,11,13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate?
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 6457246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).