4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride

C17H28FNO5 — CID 178126351

IUPAC4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride
SMILESCOCCOCCOCCC(=O)NC12CCC(C(=O)F)(CC1)CC2
InChIInChI=1S/C17H28FNO5/c1-22-10-11-24-13-12-23-9-2-14(20)19-17-6-3-16(4-7-17,5-8-17)15(18)21/h2-13H2,1H3,(H,19,20)
InChIKeyXMBAPCYJDKZPFT-UHFFFAOYSA-N
MW345.41 g/mol
LogP1.76
Rot. Bonds11

About 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride

4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride (PubChem CID 178126351) has the molecular formula C17H28FNO5 and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride.

Molecular Properties

Compound Name4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride
PubChem CID178126351
Molecular FormulaC17H28FNO5
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride
SMILESCOCCOCCOCCC(=O)NC12CCC(C(=O)F)(CC1)CC2
InChIInChI=1S/C17H28FNO5/c1-22-10-11-24-13-12-23-9-2-14(20)19-17-6-3-16(4-7-17,5-8-17)15(18)21/h2-13H2,1H3,(H,19,20)
InChIKeyXMBAPCYJDKZPFT-UHFFFAOYSA-N
XLogP1.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910125
potassium 3-[2-(2-methanidyloxyethoxy)ethoxy]-N-[4-(2-methylpropanoyl)-1-bicyclo[2.2.2]octanyl]propanamide
CID 177357246
1-[3-(2-methoxyethoxy)propanoylamino]cycloheptane-1-carboxylic acid
CID 120539104
N-[1-(aminomethyl)cyclopentyl]-3-(2-methoxyethoxy)propanamide;hydrochloride
CID 119567939
3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
CID 58019725
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylpropanamide
CID 129207576
3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]propanehydrazide
CID 118988091
1-(3-methoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 22574849
3-(2-methoxyethoxy)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]propanamide
CID 120888133
3-methoxy-N-[2-[2-[2-(3-methoxypropanoylamino)ethoxy]ethoxy]ethyl]propanamide
CID 166969109
N-[8-[2-[2-[2-(2-ethynoxyethoxy)ethoxy]ethoxy]ethoxymethylcarbamothioylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 71611009
N-[2-[(2-methoxyacetyl)amino]ethyl]-3-(2-methoxyethoxy)propanamide
CID 59805161

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride?
The IUPAC name of 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride (CID 178126351) is 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride.
What is the SMILES notation for 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride?
The canonical SMILES for 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride is COCCOCCOCCC(=O)NC12CCC(C(=O)F)(CC1)CC2.
What is the InChIKey of 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride?
The InChIKey is XMBAPCYJDKZPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO5/c1-22-10-11-24-13-12-23-9-2-14(20)19-17-6-3-16(4-7-17,5-8-17)15(18)21/h2-13H2,1H3,(H,19,20).
What are the key properties of 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride?
4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride has a molecular weight of 345.41 g/mol, XLogP of 1.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]bicyclo[2.2.2]octane-1-carbonyl fluoride is sourced from PubChem (CID 178126351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).