tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate

C22H29FO3 — CID 90017027

IUPACtert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H29FO3/c1-21(2,3)26-20(24)18-5-4-17(9-19(18)23)25-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,6-8,10-13H2,1-3H3
InChIKeyIABNLJQJTQXDPJ-UHFFFAOYSA-N
MW360.47 g/mol
LogP5.38
Rot. Bonds4

About tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate

tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate (PubChem CID 90017027) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
PubChem CID90017027
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Nametert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C22H29FO3/c1-21(2,3)26-20(24)18-5-4-17(9-19(18)23)25-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,6-8,10-13H2,1-3H3
InChIKeyIABNLJQJTQXDPJ-UHFFFAOYSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate (CID 90017027) is tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate?
The InChIKey is IABNLJQJTQXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO3/c1-21(2,3)26-20(24)18-5-4-17(9-19(18)23)25-13-22-10-14-6-15(11-22)8-16(7-14)12-22/h4-5,9,14-16H,6-8,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate?
tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate has a molecular weight of 360.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-adamantylmethoxy)-2-fluorobenzoate is sourced from PubChem (CID 90017027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).