methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate

C9H13FO2 — CID 134474597

IUPACmethyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
SMILESCCC1(C)C2C1C2(F)C(=O)OC
InChIInChI=1S/C9H13FO2/c1-4-8(2)5-6(8)9(5,10)7(11)12-3/h5-6H,4H2,1-3H3
InChIKeyOKDRNDLTJDSIBK-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.54
Rot. Bonds2

About methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate

methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate (PubChem CID 134474597) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
PubChem CID134474597
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namemethyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate
SMILESCCC1(C)C2C1C2(F)C(=O)OC
InChIInChI=1S/C9H13FO2/c1-4-8(2)5-6(8)9(5,10)7(11)12-3/h5-6H,4H2,1-3H3
InChIKeyOKDRNDLTJDSIBK-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate?
The IUPAC name of methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate (CID 134474597) is methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate is CCC1(C)C2C1C2(F)C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate?
The InChIKey is OKDRNDLTJDSIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-4-8(2)5-6(8)9(5,10)7(11)12-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate?
methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate has a molecular weight of 172.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-fluoro-4-methylbicyclo[1.1.0]butane-2-carboxylate is sourced from PubChem (CID 134474597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).