ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate

C13H20O4 — CID 14254581

IUPACethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C1OCCO1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)10-8-3-4-9(7-8)11(10)13-16-5-6-17-13/h8-11,13H,2-7H2,1H3
InChIKeyQXOBICBHRUNCOI-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.58
Rot. Bonds3

About ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate

ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 14254581) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID14254581
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(C2)C1C1OCCO1
InChIInChI=1S/C13H20O4/c1-2-15-12(14)10-8-3-4-9(7-8)11(10)13-16-5-6-17-13/h8-11,13H,2-7H2,1H3
InChIKeyQXOBICBHRUNCOI-UHFFFAOYSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylate
CID 56595628
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
Ethyl 2-(1,3-dioxolan-2-yl)cyclopentane-1-carboxylate
CID 135037698
3-(1,3-Dioxolan-2-ylmethyl)bicyclo[2.2.1]heptan-2-one
CID 85279921
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
2-(2-Methoxyethoxy)ethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336211
3-[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]oxolan-2-one
CID 18336225
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(methoxymethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684333
3-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]oxolan-2-one
CID 20593703
1-Ethoxyethyl tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20650542
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 14254581) is ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1C2CCC(C2)C1C1OCCO1.
What is the InChIKey of ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QXOBICBHRUNCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)10-8-3-4-9(7-8)11(10)13-16-5-6-17-13/h8-11,13H,2-7H2,1H3.
What are the key properties of ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 14254581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).