3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C13H20O4 — CID 20525079

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15/h7-10H,4-6H2,1-3H3,(H,14,15)
InChIKeyAAVJLJOLQTVOAA-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.08
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20525079) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20525079
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C13H20O4/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15/h7-10H,4-6H2,1-3H3,(H,14,15)
InChIKeyAAVJLJOLQTVOAA-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20525079) is 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)OC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is AAVJLJOLQTVOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(2,3)17-12(16)10-8-5-4-7(6-8)9(10)11(14)15/h7-10H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20525079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).