[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C20H22N4O3 — CID 7500731

IUPAC[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H22N4O3/c25-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(26)16-1-3-17(4-2-16)24-12-21-22-23-24/h1-4,12-15H,5-11H2
InChIKeyBUOAXEFOLJQZAB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.60
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 7500731) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID7500731
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C20H22N4O3/c25-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(26)16-1-3-17(4-2-16)24-12-21-22-23-24/h1-4,12-15H,5-11H2
InChIKeyBUOAXEFOLJQZAB-UHFFFAOYSA-N
XLogP2.60
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-(4-ethylphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535527
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535658
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500735
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
[2-(1-adamantyl)-2-oxoethyl] 4-(methylsulfanylmethyl)benzoate
CID 7752751
[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
CID 26822199
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 7990649
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 4-(tetrazol-1-yl)benzoate
CID 31452805
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535920
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 7500791

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 7500731) is [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is BUOAXEFOLJQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(26)16-1-3-17(4-2-16)24-12-21-22-23-24/h1-4,12-15H,5-11H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7500731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).