tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C14H24N2O5 — CID 175570905

IUPACtert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)OC(C)(C)C.O=CC12CCC(CNC1)N2C(=O)O
InChIInChI=1S/C8H12N2O3.C6H12O2/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13;1-5(7)8-6(2,3)4/h5-6,9H,1-4H2,(H,12,13);1-4H3
InChIKeyINKWDEBBVBNZMC-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.02
Rot. Bonds1

About tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175570905) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Nametert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175570905
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Nametert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)OC(C)(C)C.O=CC12CCC(CNC1)N2C(=O)O
InChIInChI=1S/C8H12N2O3.C6H12O2/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13;1-5(7)8-6(2,3)4/h5-6,9H,1-4H2,(H,12,13);1-4H3
InChIKeyINKWDEBBVBNZMC-UHFFFAOYSA-N
XLogP1.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175570905) is tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC(=O)OC(C)(C)C.O=CC12CCC(CNC1)N2C(=O)O.
What is the InChIKey of tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is INKWDEBBVBNZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3.C6H12O2/c11-5-8-2-1-6(3-9-4-8)10(8)7(12)13;1-5(7)8-6(2,3)4/h5-6,9H,1-4H2,(H,12,13);1-4H3.
What are the key properties of tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;1-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175570905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).