[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate

C16H25FO4 — CID 58391753

IUPAC[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC12CC3CC(O)(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H25FO4/c1-13(2,17)12(19)21-10-15-4-11-3-14(6-15,9-18)7-16(20,5-11)8-15/h11,18,20H,3-10H2,1-2H3
InChIKeyCYXHBOANTLPTKM-UHFFFAOYSA-N
MW300.37 g/mol
LogP1.97
Rot. Bonds4

About [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate

[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate (PubChem CID 58391753) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate
PubChem CID58391753
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OCC12CC3CC(O)(CC(CO)(C3)C1)C2
InChIInChI=1S/C16H25FO4/c1-13(2,17)12(19)21-10-15-4-11-3-14(6-15,9-18)7-16(20,5-11)8-15/h11,18,20H,3-10H2,1-2H3
InChIKeyCYXHBOANTLPTKM-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate?
The IUPAC name of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate (CID 58391753) is [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate.
What is the SMILES notation for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate?
The canonical SMILES for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OCC12CC3CC(O)(CC(CO)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate?
The InChIKey is CYXHBOANTLPTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FO4/c1-13(2,17)12(19)21-10-15-4-11-3-14(6-15,9-18)7-16(20,5-11)8-15/h11,18,20H,3-10H2,1-2H3.
What are the key properties of [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate?
[3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate has a molecular weight of 300.37 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 58391753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).