methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate

C13H16O3 — CID 134947540

IUPACmethyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2CC3CCC2C3)o1
InChIInChI=1S/C13H16O3/c1-15-13(14)12-5-4-11(16-12)10-7-8-2-3-9(10)6-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyLVCASATUWSLZAY-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.97
Rot. Bonds2

About methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate

methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate (PubChem CID 134947540) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate
PubChem CID134947540
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(C2CC3CCC2C3)o1
InChIInChI=1S/C13H16O3/c1-15-13(14)12-5-4-11(16-12)10-7-8-2-3-9(10)6-8/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyLVCASATUWSLZAY-UHFFFAOYSA-N
XLogP2.97
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate (CID 134947540) is methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate is COC(=O)c1ccc(C2CC3CCC2C3)o1.
What is the InChIKey of methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate?
The InChIKey is LVCASATUWSLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-13(14)12-5-4-11(16-12)10-7-8-2-3-9(10)6-8/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate?
methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-bicyclo[2.2.1]heptanyl)furan-2-carboxylate is sourced from PubChem (CID 134947540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).