oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate

C17H23NO8 — CID 18530446

IUPACoxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
SMILESO=C(O)C(=O)O.O=C(OCCCN1CCCCC1)c1ccc(O)cc1O
InChIInChI=1S/C15H21NO4.C2H2O4/c17-12-5-6-13(14(18)11-12)15(19)20-10-4-9-16-7-2-1-3-8-16;3-1(4)2(5)6/h5-6,11,17-18H,1-4,7-10H2;(H,3,4)(H,5,6)
InChIKeyVTKNUKBQZIVNOV-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.29
Rot. Bonds5

About oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate

oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate (PubChem CID 18530446) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate.

Molecular Properties

Compound Nameoxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
PubChem CID18530446
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Nameoxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate
SMILESO=C(O)C(=O)O.O=C(OCCCN1CCCCC1)c1ccc(O)cc1O
InChIInChI=1S/C15H21NO4.C2H2O4/c17-12-5-6-13(14(18)11-12)15(19)20-10-4-9-16-7-2-1-3-8-16;3-1(4)2(5)6/h5-6,11,17-18H,1-4,7-10H2;(H,3,4)(H,5,6)
InChIKeyVTKNUKBQZIVNOV-UHFFFAOYSA-N
XLogP1.29
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-piperidin-1-ylethyl 2-hydroxybenzoate
CID 12633972
(2-oxo-2-piperidin-1-ylethyl) 2,4-dihydroxybenzoate
CID 2537018
but-3-ynyl 2,4-dihydroxybenzoate
CID 18355636
3-piperidin-1-ylpropyl hydrogen carbonate
CID 23210465
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
2-(4-hydroxyphenyl)ethyl 2,4-dihydroxybenzoate
CID 139593761
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dihydroxybenzoate
CID 7870792
4-nitro-2-(2-piperidin-1-ylethoxycarbonyl)benzoic acid
CID 170219323
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875

Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate?
The IUPAC name of oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate (CID 18530446) is oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate.
What is the SMILES notation for oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate?
The canonical SMILES for oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate is O=C(O)C(=O)O.O=C(OCCCN1CCCCC1)c1ccc(O)cc1O.
What is the InChIKey of oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate?
The InChIKey is VTKNUKBQZIVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C2H2O4/c17-12-5-6-13(14(18)11-12)15(19)20-10-4-9-16-7-2-1-3-8-16;3-1(4)2(5)6/h5-6,11,17-18H,1-4,7-10H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate?
oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate has a molecular weight of 369.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-piperidin-1-ylpropyl 2,4-dihydroxybenzoate is sourced from PubChem (CID 18530446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).