methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate

C7H10O2 — CID 12586517

IUPACmethyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(C)C2
InChIInChI=1S/C7H10O2/c1-6-3-7(6,4-6)5(8)9-2/h3-4H2,1-2H3
InChIKeyQXALAIGMJXVFPB-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.96
Rot. Bonds1

About methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate

methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate (PubChem CID 12586517) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
PubChem CID12586517
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namemethyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
SMILESCOC(=O)C12CC1(C)C2
InChIInChI=1S/C7H10O2/c1-6-3-7(6,4-6)5(8)9-2/h3-4H2,1-2H3
InChIKeyQXALAIGMJXVFPB-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate?
The IUPAC name of methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate (CID 12586517) is methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate.
What is the SMILES notation for methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate?
The canonical SMILES for methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate is COC(=O)C12CC1(C)C2.
What is the InChIKey of methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate?
The InChIKey is QXALAIGMJXVFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-6-3-7(6,4-6)5(8)9-2/h3-4H2,1-2H3.
What are the key properties of methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate?
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate has a molecular weight of 126.15 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate is sourced from PubChem (CID 12586517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).