methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate

C10H15FO2 — CID 129413453

IUPACmethyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1C[C@@H]2CC[C@@H](C1)C2F
InChIInChI=1S/C10H15FO2/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-9H,2-5H2,1H3/t6-,7-,8?,9?/m0/s1
InChIKeyUMROESWEWMXBBY-MSIFESELSA-N
MW186.23 g/mol
LogP1.93
Rot. Bonds1

About methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate

methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate (PubChem CID 129413453) has the molecular formula C10H15FO2 and a molecular weight of 186.23 g/mol. Its IUPAC name is methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate
PubChem CID129413453
Molecular FormulaC10H15FO2
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Namemethyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)C1C[C@@H]2CC[C@@H](C1)C2F
InChIInChI=1S/C10H15FO2/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-9H,2-5H2,1H3/t6-,7-,8?,9?/m0/s1
InChIKeyUMROESWEWMXBBY-MSIFESELSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate (CID 129413453) is methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate is COC(=O)C1C[C@@H]2CC[C@@H](C1)C2F.
What is the InChIKey of methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is UMROESWEWMXBBY-MSIFESELSA-N. The full InChI is InChI=1S/C10H15FO2/c1-13-10(12)8-4-6-2-3-7(5-8)9(6)11/h6-9H,2-5H2,1H3/t6-,7-,8?,9?/m0/s1.
What are the key properties of methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-8-fluorobicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 129413453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).