1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate

C20H21FO3 — CID 141433175

IUPAC1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C20H21FO3/c21-15-2-1-14-6-17(18(22)16(14)7-15)19(23)24-20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,7,11-13,17H,3-6,8-10H2
InChIKeyGNLTUIUGKLWHOA-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.69
Rot. Bonds2

About 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate

1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 141433175) has the molecular formula C20H21FO3 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID141433175
Molecular FormulaC20H21FO3
Molecular Weight328.38 g/mol
Exact Mass328.15
IUPAC Name1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C20H21FO3/c21-15-2-1-14-6-17(18(22)16(14)7-15)19(23)24-20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,7,11-13,17H,3-6,8-10H2
InChIKeyGNLTUIUGKLWHOA-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 141433175) is 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)C1Cc2ccc(F)cc2C1=O.
What is the InChIKey of 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is GNLTUIUGKLWHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3/c21-15-2-1-14-6-17(18(22)16(14)7-15)19(23)24-20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,7,11-13,17H,3-6,8-10H2.
What are the key properties of 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 328.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 141433175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).