2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate

C18H29FO2 — CID 58823644

IUPAC2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29FO2/c1-5-17(4,19)15(20)21-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyGIPRFDTYBDFBJN-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.66
Rot. Bonds4

About 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate (PubChem CID 58823644) has the molecular formula C18H29FO2 and a molecular weight of 296.43 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
PubChem CID58823644
Molecular FormulaC18H29FO2
Molecular Weight296.43 g/mol
Exact Mass296.22
IUPAC Name2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29FO2/c1-5-17(4,19)15(20)21-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3
InChIKeyGIPRFDTYBDFBJN-UHFFFAOYSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate (CID 58823644) is 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
The InChIKey is GIPRFDTYBDFBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO2/c1-5-17(4,19)15(20)21-16(2,3)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate?
2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate has a molecular weight of 296.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 58823644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).