4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid

C12H23NO6 — CID 106991480

IUPAC4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid
SMILESCOCCOCC(O)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO6/c1-13(5-9(14)6-18-4-3-17-2)11-8-19-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyDATIQKVGQLAKJC-UHFFFAOYSA-N
MW277.32 g/mol
LogP-0.96
Rot. Bonds9

About 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 106991480) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID106991480
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid
SMILESCOCCOCC(O)CN(C)C1COCC1C(=O)O
InChIInChI=1S/C12H23NO6/c1-13(5-9(14)6-18-4-3-17-2)11-8-19-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16)
InChIKeyDATIQKVGQLAKJC-UHFFFAOYSA-N
XLogP-0.96
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-4-carbethoxy-2,3-dihydroxypyrrolidine
CID 129790204
4-[Methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
CID 66236439
4-[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
CID 66236607
4-[Methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66236802
4-[Ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66245087
4-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
CID 66246895
4-[Ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
CID 66247082
4-[Ethyl-[2-(trifluoromethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66247283
4-[Propyl-[2-(trifluoromethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66252869
4-[Propyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]oxolane-3-carboxylic acid
CID 66253434
4-[Propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]oxolane-3-carboxylic acid
CID 66253443
4-[Propyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]oxolane-3-carboxylic acid
CID 66253655

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid (CID 106991480) is 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid is COCCOCC(O)CN(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is DATIQKVGQLAKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6/c1-13(5-9(14)6-18-4-3-17-2)11-8-19-7-10(11)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of -0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106991480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).