methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate

C14H17NO5 — CID 114343728

IUPACmethyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H17NO5/c1-20-14(19)9-5-7-15(8-6-9)13(18)10-3-2-4-11(16)12(10)17/h2-4,9,16-17H,5-8H2,1H3
InChIKeyYCTWJVPDTSVCBL-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.12
Rot. Bonds2

About methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate

methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate (PubChem CID 114343728) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
PubChem CID114343728
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H17NO5/c1-20-14(19)9-5-7-15(8-6-9)13(18)10-3-2-4-11(16)12(10)17/h2-4,9,16-17H,5-8H2,1H3
InChIKeyYCTWJVPDTSVCBL-UHFFFAOYSA-N
XLogP1.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate 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

methyl 1-(2-fluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 80719245
methyl 1-(2-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 60682146
methyl 1-(3-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 17398195
(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344264
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
(4-chloropiperidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 63390939
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 114345026
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140
methyl 1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)piperidine-4-carboxylate
CID 115584285
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate (CID 114343728) is methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate?
The InChIKey is YCTWJVPDTSVCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-20-14(19)9-5-7-15(8-6-9)13(18)10-3-2-4-11(16)12(10)17/h2-4,9,16-17H,5-8H2,1H3.
What are the key properties of methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate?
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 114343728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).