4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid

C12H21NO5 — CID 113280130

IUPAC4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyZQFASYDAUKBCDA-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.55
Rot. Bonds7

About 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid

4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid (PubChem CID 113280130) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
PubChem CID113280130
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid
SMILESCCOCCCC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyZQFASYDAUKBCDA-UHFFFAOYSA-N
XLogP0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Boc-amino)tetrahydropyran-4-carboxylic acid
CID 1268219
4-Acetamidooxane-4-carboxylic acid
CID 63703177
4-(3,3,3-Trifluoropropanoylamino)oxane-4-carboxylic acid
CID 71222479
3,3,3-Trifluoro-2-methyl-2-(oxane-4-carbonylamino)propanoic acid
CID 79795662
4-[3-(2,2-Difluoroethoxy)propanoylamino]oxane-4-carboxylic acid
CID 103206181
4-[[3,3,3-Trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid
CID 103309261
4-[(2,2-Difluoroacetyl)amino]oxane-4-carboxylic acid
CID 103513425
4-(2,2,3,3-Tetrafluoropropanoylamino)oxane-4-carboxylic acid
CID 108053155
4-(2,2,3,3,3-Pentafluoropropanoylamino)oxane-4-carboxylic acid
CID 108093471
4-(Trifluoroacetamido)oxane-4-carboxylic acid
CID 115291449
4-[(4,4,4-trifluorobutanoyl)amino]tetrahydro-2H-pyran-4-carboxylic acid
CID 115291550
4-[3-(2,2,2-Trifluoroethoxy)propanoylamino]oxane-4-carboxylic acid
CID 115291736

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid (CID 113280130) is 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid is CCOCCCC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
The InChIKey is ZQFASYDAUKBCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-17-7-3-4-10(14)13-12(11(15)16)5-8-18-9-6-12/h2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid?
4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxybutanoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 113280130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).