[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate

C12H11FN4O3 — CID 5301602

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate
SMILESO=C(CCn1cnnn1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c13-10-3-1-9(2-4-10)11(18)7-20-12(19)5-6-17-8-14-15-16-17/h1-4,8H,5-7H2
InChIKeyHHMSIWADWPXMFI-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.63
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate (PubChem CID 5301602) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate
PubChem CID5301602
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate
SMILESO=C(CCn1cnnn1)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c13-10-3-1-9(2-4-10)11(18)7-20-12(19)5-6-17-8-14-15-16-17/h1-4,8H,5-7H2
InChIKeyHHMSIWADWPXMFI-UHFFFAOYSA-N
XLogP0.63
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(tetrazol-1-yl)acetate
CID 8538196
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11893152
N-[4-(4-fluorophenyl)phenyl]-3-(tetrazol-1-yl)propanamide
CID 46972210
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70711037
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2146219
[2-(4-fluorophenyl)-2-oxoethyl] 6-acetamidohexanoate
CID 5186490
1-[(3R,4R)-3-[(4-fluorophenyl)methyl-methylamino]-4-hydroxypyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 110108671
[2-(4-fluorophenyl)-2-oxoethyl] 2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetate
CID 7903908
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7698746
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate (CID 5301602) is [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate is O=C(CCn1cnnn1)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate?
The InChIKey is HHMSIWADWPXMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-10-3-1-9(2-4-10)11(18)7-20-12(19)5-6-17-8-14-15-16-17/h1-4,8H,5-7H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate has a molecular weight of 278.24 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-(tetrazol-1-yl)propanoate is sourced from PubChem (CID 5301602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).