(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate

C14H21FO3 — CID 58225914

IUPAC(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21FO3/c1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13/h9-11,17H,2-8H2,1H3
InChIKeySXWXQGGXGNKPPR-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.22
Rot. Bonds3

About (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate

(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate (PubChem CID 58225914) has the molecular formula C14H21FO3 and a molecular weight of 256.32 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate
PubChem CID58225914
Molecular FormulaC14H21FO3
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate
SMILESCC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21FO3/c1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13/h9-11,17H,2-8H2,1H3
InChIKeySXWXQGGXGNKPPR-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate (CID 58225914) is (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate is CC(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate?
The InChIKey is SXWXQGGXGNKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3/c1-9(15)12(16)18-8-13-3-10-2-11(4-13)6-14(17,5-10)7-13/h9-11,17H,2-8H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate?
(3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate has a molecular weight of 256.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate is sourced from PubChem (CID 58225914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).