[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate

C17H25FO5 — CID 58225731

IUPAC[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H25FO5/c1-11(18)15(21)22-7-14(20)23-10-17-5-12-2-13(6-17)4-16(3-12,8-17)9-19/h11-13,19H,2-10H2,1H3
InChIKeyKLIPEEGLGPNZQV-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.01
Rot. Bonds6

About [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate

[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate (PubChem CID 58225731) has the molecular formula C17H25FO5 and a molecular weight of 328.38 g/mol. Its IUPAC name is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate.

Molecular Properties

Compound Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate
PubChem CID58225731
Molecular FormulaC17H25FO5
Molecular Weight328.38 g/mol
Exact Mass328.17
IUPAC Name[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate
SMILESCC(F)C(=O)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2
InChIInChI=1S/C17H25FO5/c1-11(18)15(21)22-7-14(20)23-10-17-5-12-2-13(6-17)4-16(3-12,8-17)9-19/h11-13,19H,2-10H2,1H3
InChIKeyKLIPEEGLGPNZQV-UHFFFAOYSA-N
XLogP2.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate?
The IUPAC name of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate (CID 58225731) is [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate.
What is the SMILES notation for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate?
The canonical SMILES for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate is CC(F)C(=O)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.
What is the InChIKey of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate?
The InChIKey is KLIPEEGLGPNZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO5/c1-11(18)15(21)22-7-14(20)23-10-17-5-12-2-13(6-17)4-16(3-12,8-17)9-19/h11-13,19H,2-10H2,1H3.
What are the key properties of [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate?
[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate has a molecular weight of 328.38 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2-fluoropropanoate is sourced from PubChem (CID 58225731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).