3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate

C13H18F2O4 — CID 58100661

IUPAC3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F
InChIInChI=1S/C13H18F2O4/c1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16/h6-11H,3-5H2,1-2H3
InChIKeyKDKXNDAHPIGTFN-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.16
Rot. Bonds5

About 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate

3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58100661) has the molecular formula C13H18F2O4 and a molecular weight of 276.28 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58100661
Molecular FormulaC13H18F2O4
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F
InChIInChI=1S/C13H18F2O4/c1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16/h6-11H,3-5H2,1-2H3
InChIKeyKDKXNDAHPIGTFN-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate (CID 58100661) is 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate is CC(OC(=O)C1C2CCC(C2)C1OC=O)C(C)(F)F.
What is the InChIKey of 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KDKXNDAHPIGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4/c1-7(13(2,14)15)19-12(17)10-8-3-4-9(5-8)11(10)18-6-16/h6-11H,3-5H2,1-2H3.
What are the key properties of 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate?
3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 276.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 3-formyloxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58100661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).