methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate

C12H17FO3 — CID 10198477

IUPACmethyl 3-fluoro-5-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(O)(CC(F)(C3)C1)C2
InChIInChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3
InChIKeyZUIWVWSNQULHGI-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.58
Rot. Bonds1

About methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate

methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate (PubChem CID 10198477) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-hydroxyadamantane-1-carboxylate
PubChem CID10198477
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Namemethyl 3-fluoro-5-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(O)(CC(F)(C3)C1)C2
InChIInChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3
InChIKeyZUIWVWSNQULHGI-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate?
The IUPAC name of methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate (CID 10198477) is methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate is COC(=O)C12CC3CC(O)(CC(F)(C3)C1)C2.
What is the InChIKey of methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate?
The InChIKey is ZUIWVWSNQULHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3/c1-16-9(14)10-2-8-3-11(13,5-10)7-12(15,4-8)6-10/h8,15H,2-7H2,1H3.
What are the key properties of methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate?
methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate has a molecular weight of 228.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 10198477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).