ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate

C16H21NO5 — CID 71236046

IUPACethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C16H21NO5/c1-2-22-15(20)10-17-7-5-11(6-8-17)16(21)12-3-4-13(18)14(19)9-12/h3-4,9,11,18-19H,2,5-8,10H2,1H3
InChIKeyLPLPZWBVJISFBH-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.56
Rot. Bonds5

About ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate

ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate (PubChem CID 71236046) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate
PubChem CID71236046
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(C(=O)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C16H21NO5/c1-2-22-15(20)10-17-7-5-11(6-8-17)16(21)12-3-4-13(18)14(19)9-12/h3-4,9,11,18-19H,2,5-8,10H2,1H3
InChIKeyLPLPZWBVJISFBH-UHFFFAOYSA-N
XLogP1.56
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate 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

ethyl 2-[4-(4-methoxy-3-methylbenzoyl)piperidin-1-yl]acetate
CID 71226501
ethyl 4-(3,4-dimethylbenzoyl)piperidine-1-carboxylate
CID 110394203
ethyl 2-(azocan-1-yl)acetate
CID 25219274
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
ethyl 2-[4-(2-benzyl-1,3-dioxole-4-carbonyl)piperidin-1-yl]acetate
CID 71227511
ethane;ethyl 2-(4-methoxypiperidin-1-yl)acetate
CID 176667443
ethyl 2-(4-cyclohexylpiperidin-1-yl)acetate
CID 142887081
ethyl 2-(4-propylpiperidin-1-yl)acetate
CID 54019773
sodium;ethyl 2-[4,7,10-tris(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;iodide
CID 23722784
ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate (CID 71236046) is ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate is CCOC(=O)CN1CCC(C(=O)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate?
The InChIKey is LPLPZWBVJISFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-22-15(20)10-17-7-5-11(6-8-17)16(21)12-3-4-13(18)14(19)9-12/h3-4,9,11,18-19H,2,5-8,10H2,1H3.
What are the key properties of ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate?
ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate has a molecular weight of 307.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3,4-dihydroxybenzoyl)piperidin-1-yl]acetate is sourced from PubChem (CID 71236046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).