(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate

C15H17NO3 — CID 91990396

IUPAC(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate
SMILESO=CN1C2CCC1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c17-10-16-12-6-7-13(16)9-14(8-12)19-15(18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2
InChIKeyRRTLQJKQFDNZGY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.00
Rot. Bonds3

About (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate

(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate (PubChem CID 91990396) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate.

Molecular Properties

Compound Name(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate
PubChem CID91990396
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate
SMILESO=CN1C2CCC1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C15H17NO3/c17-10-16-12-6-7-13(16)9-14(8-12)19-15(18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2
InChIKeyRRTLQJKQFDNZGY-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate?
The IUPAC name of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate (CID 91990396) is (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate.
What is the SMILES notation for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate?
The canonical SMILES for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate is O=CN1C2CCC1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate?
The InChIKey is RRTLQJKQFDNZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-10-16-12-6-7-13(16)9-14(8-12)19-15(18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2.
What are the key properties of (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate?
(8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-formyl-8-azabicyclo[3.2.1]octan-3-yl) benzoate is sourced from PubChem (CID 91990396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).