[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate

C16H24N2O7 — CID 89047696

IUPAC[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCN(CCON(O)O)CC2)ccc1O
InChIInChI=1S/C16H24N2O7/c1-23-15-10-13(2-3-14(15)19)16(20)24-11-12-4-6-17(7-5-12)8-9-25-18(21)22/h2-3,10,12,19,21-22H,4-9,11H2,1H3
InChIKeyQABVLGOJXIAECL-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.28
Rot. Bonds8

About [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate

[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate (PubChem CID 89047696) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID89047696
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC2CCN(CCON(O)O)CC2)ccc1O
InChIInChI=1S/C16H24N2O7/c1-23-15-10-13(2-3-14(15)19)16(20)24-11-12-4-6-17(7-5-12)8-9-25-18(21)22/h2-3,10,12,19,21-22H,4-9,11H2,1H3
InChIKeyQABVLGOJXIAECL-UHFFFAOYSA-N
XLogP1.28
TPSA111.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate?
The IUPAC name of [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate (CID 89047696) is [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate.
What is the SMILES notation for [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate?
The canonical SMILES for [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)OCC2CCN(CCON(O)O)CC2)ccc1O.
What is the InChIKey of [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate?
The InChIKey is QABVLGOJXIAECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7/c1-23-15-10-13(2-3-14(15)19)16(20)24-11-12-4-6-17(7-5-12)8-9-25-18(21)22/h2-3,10,12,19,21-22H,4-9,11H2,1H3.
What are the key properties of [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate?
[1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate has a molecular weight of 356.38 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dihydroxyamino)oxyethyl]piperidin-4-yl]methyl 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 89047696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).