1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid

C12H17NO4 — CID 66369338

IUPAC1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC3CCC(C2)O3)CCC1
InChIInChI=1S/C12H17NO4/c14-10(12(11(15)16)4-1-5-12)13-6-8-2-3-9(7-13)17-8/h8-9H,1-7H2,(H,15,16)
InChIKeyLNPQHFGYZBFGML-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.63
Rot. Bonds2

About 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid

1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 66369338) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID66369338
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC3CCC(C2)O3)CCC1
InChIInChI=1S/C12H17NO4/c14-10(12(11(15)16)4-1-5-12)13-6-8-2-3-9(7-13)17-8/h8-9H,1-7H2,(H,15,16)
InChIKeyLNPQHFGYZBFGML-UHFFFAOYSA-N
XLogP0.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid (CID 66369338) is 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)N2CC3CCC(C2)O3)CCC1.
What is the InChIKey of 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is LNPQHFGYZBFGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10(12(11(15)16)4-1-5-12)13-6-8-2-3-9(7-13)17-8/h8-9H,1-7H2,(H,15,16).
What are the key properties of 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid?
1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 66369338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).