methyl 4-fluorocubane-1-carboxylate

C10H9FO2 — CID 15738974

IUPACmethyl 4-fluorocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41F
InChIInChI=1S/C10H9FO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3
InChIKeySITDWAAQDWEIQW-UHFFFAOYSA-N
MW180.18 g/mol
LogP0.62
Rot. Bonds1

About methyl 4-fluorocubane-1-carboxylate

methyl 4-fluorocubane-1-carboxylate (PubChem CID 15738974) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is methyl 4-fluorocubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluorocubane-1-carboxylate
PubChem CID15738974
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Namemethyl 4-fluorocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41F
InChIInChI=1S/C10H9FO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3
InChIKeySITDWAAQDWEIQW-UHFFFAOYSA-N
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluorocubane-1-carboxylate?
The IUPAC name of methyl 4-fluorocubane-1-carboxylate (CID 15738974) is methyl 4-fluorocubane-1-carboxylate.
What is the SMILES notation for methyl 4-fluorocubane-1-carboxylate?
The canonical SMILES for methyl 4-fluorocubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41F.
What is the InChIKey of methyl 4-fluorocubane-1-carboxylate?
The InChIKey is SITDWAAQDWEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO2/c1-13-8(12)9-2-5-3(9)7-4(9)6(2)10(5,7)11/h2-7H,1H3.
What are the key properties of methyl 4-fluorocubane-1-carboxylate?
methyl 4-fluorocubane-1-carboxylate has a molecular weight of 180.18 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluorocubane-1-carboxylate is sourced from PubChem (CID 15738974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).