3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate

C14H19NO6 — CID 66554680

IUPAC3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H19NO6/c16-11-8-10(9-12(17)13(11)18)14(19)21-5-1-2-15-3-6-20-7-4-15/h8-9,16-18H,1-7H2
InChIKeyNESDTINMYXXGNE-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.68
Rot. Bonds5

About 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate

3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate (PubChem CID 66554680) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
PubChem CID66554680
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCCCN1CCOCC1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H19NO6/c16-11-8-10(9-12(17)13(11)18)14(19)21-5-1-2-15-3-6-20-7-4-15/h8-9,16-18H,1-7H2
InChIKeyNESDTINMYXXGNE-UHFFFAOYSA-N
XLogP0.68
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-morpholin-4-ylethyl 4-(trifluoromethoxy)benzoate
CID 166930213
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate?
The IUPAC name of 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate (CID 66554680) is 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate is O=C(OCCCN1CCOCC1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate?
The InChIKey is NESDTINMYXXGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c16-11-8-10(9-12(17)13(11)18)14(19)21-5-1-2-15-3-6-20-7-4-15/h8-9,16-18H,1-7H2.
What are the key properties of 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate?
3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate has a molecular weight of 297.31 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 66554680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).