1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C13H19NO4 — CID 70032401

IUPAC1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCCCCOC(=O)C12CCC(CC=C1C(=O)O)N2
InChIInChI=1S/C13H19NO4/c1-2-3-8-18-12(17)13-7-6-9(14-13)4-5-10(13)11(15)16/h5,9,14H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyFNDOUJCPCVCUIK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.24
Rot. Bonds5

About 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 70032401) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID70032401
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCCCCOC(=O)C12CCC(CC=C1C(=O)O)N2
InChIInChI=1S/C13H19NO4/c1-2-3-8-18-12(17)13-7-6-9(14-13)4-5-10(13)11(15)16/h5,9,14H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyFNDOUJCPCVCUIK-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 70032401) is 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CCCCOC(=O)C12CCC(CC=C1C(=O)O)N2.
What is the InChIKey of 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is FNDOUJCPCVCUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-8-18-12(17)13-7-6-9(14-13)4-5-10(13)11(15)16/h5,9,14H,2-4,6-8H2,1H3,(H,15,16).
What are the key properties of 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxycarbonyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70032401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).