bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid

C18H23NO4 — CID 166756795

IUPACbicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCCOC(=O)C1CC12CCCN(C(=O)O)C2.c1cc2cc(c1)C2
InChIInChI=1S/C11H17NO4.C7H6/c1-2-16-9(13)8-6-11(8)4-3-5-12(7-11)10(14)15;1-2-6-4-7(3-1)5-6/h8H,2-7H2,1H3,(H,14,15);1-4H,5H2
InChIKeyIYYUBEMBSBDPBY-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.92
Rot. Bonds2

About bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid

bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid (PubChem CID 166756795) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid
PubChem CID166756795
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namebicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid
SMILESCCOC(=O)C1CC12CCCN(C(=O)O)C2.c1cc2cc(c1)C2
InChIInChI=1S/C11H17NO4.C7H6/c1-2-16-9(13)8-6-11(8)4-3-5-12(7-11)10(14)15;1-2-6-4-7(3-1)5-6/h8H,2-7H2,1H3,(H,14,15);1-4H,5H2
InChIKeyIYYUBEMBSBDPBY-UHFFFAOYSA-N
XLogP2.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid?
The IUPAC name of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid (CID 166756795) is bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid.
What is the SMILES notation for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid?
The canonical SMILES for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid is CCOC(=O)C1CC12CCCN(C(=O)O)C2.c1cc2cc(c1)C2.
What is the InChIKey of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid?
The InChIKey is IYYUBEMBSBDPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4.C7H6/c1-2-16-9(13)8-6-11(8)4-3-5-12(7-11)10(14)15;1-2-6-4-7(3-1)5-6/h8H,2-7H2,1H3,(H,14,15);1-4H,5H2.
What are the key properties of bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid?
bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hepta-1(6),2,4-triene;2-ethoxycarbonyl-5-azaspiro[2.5]octane-5-carboxylic acid is sourced from PubChem (CID 166756795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).