1-adamantylmethyl 2-fluoro-2-methylpropanoate

C15H23FO2 — CID 59602420

IUPAC1-adamantylmethyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23FO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyXBDYBFKVTGMVDK-UHFFFAOYSA-N
MW254.34 g/mol
LogP3.49
Rot. Bonds3

About 1-adamantylmethyl 2-fluoro-2-methylpropanoate

1-adamantylmethyl 2-fluoro-2-methylpropanoate (PubChem CID 59602420) has the molecular formula C15H23FO2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 1-adamantylmethyl 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-fluoro-2-methylpropanoate
PubChem CID59602420
Molecular FormulaC15H23FO2
Molecular Weight254.34 g/mol
Exact Mass254.17
IUPAC Name1-adamantylmethyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23FO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3
InChIKeyXBDYBFKVTGMVDK-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-fluoro-2-methylpropanoate?
The IUPAC name of 1-adamantylmethyl 2-fluoro-2-methylpropanoate (CID 59602420) is 1-adamantylmethyl 2-fluoro-2-methylpropanoate.
What is the SMILES notation for 1-adamantylmethyl 2-fluoro-2-methylpropanoate?
The canonical SMILES for 1-adamantylmethyl 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethyl 2-fluoro-2-methylpropanoate?
The InChIKey is XBDYBFKVTGMVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO2/c1-14(2,16)13(17)18-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-fluoro-2-methylpropanoate?
1-adamantylmethyl 2-fluoro-2-methylpropanoate has a molecular weight of 254.34 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 59602420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).