3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid

C16H21NO6 — CID 661719

IUPAC3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid
SMILESO=C(O)CC(C(=O)OCCOc1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21NO6/c18-15(19)12-14(17-6-8-21-9-7-17)16(20)23-11-10-22-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19)
InChIKeyNUXGOEHWNHKBDV-UHFFFAOYSA-N
MW323.34 g/mol
LogP0.78
Rot. Bonds8

About 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid

3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid (PubChem CID 661719) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid
PubChem CID661719
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid
SMILESO=C(O)CC(C(=O)OCCOc1ccccc1)N1CCOCC1
InChIInChI=1S/C16H21NO6/c18-15(19)12-14(17-6-8-21-9-7-17)16(20)23-11-10-22-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19)
InChIKeyNUXGOEHWNHKBDV-UHFFFAOYSA-N
XLogP0.78
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid?
The IUPAC name of 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid (CID 661719) is 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid.
What is the SMILES notation for 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid?
The canonical SMILES for 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid is O=C(O)CC(C(=O)OCCOc1ccccc1)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid?
The InChIKey is NUXGOEHWNHKBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c18-15(19)12-14(17-6-8-21-9-7-17)16(20)23-11-10-22-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,18,19).
What are the key properties of 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid?
3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid has a molecular weight of 323.34 g/mol, XLogP of 0.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-4-oxo-4-(2-phenoxyethoxy)butanoic acid is sourced from PubChem (CID 661719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).