4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one

C12H21NO2 — CID 147053043

IUPAC4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one
SMILESCCCOCC1C(=O)C2C(CC)CCN12
InChIInChI=1S/C12H21NO2/c1-3-7-15-8-10-12(14)11-9(4-2)5-6-13(10)11/h9-11H,3-8H2,1-2H3
InChIKeyBBRSDHOOHVVSLK-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.46
Rot. Bonds5

About 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one

4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one (PubChem CID 147053043) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one
PubChem CID147053043
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one
SMILESCCCOCC1C(=O)C2C(CC)CCN12
InChIInChI=1S/C12H21NO2/c1-3-7-15-8-10-12(14)11-9(4-2)5-6-13(10)11/h9-11H,3-8H2,1-2H3
InChIKeyBBRSDHOOHVVSLK-UHFFFAOYSA-N
XLogP1.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 82944318
1-methyl-3-(propoxymethyl)piperidine
CID 148501632
[4-(propoxymethyl)piperidin-1-yl]methanamine
CID 155739261
1,3-bis(2-propoxyethyl)imidazolidin-2-one
CID 139925751
2-(methoxymethyl)-6-methyl-1-azabicyclo[2.2.2]octan-3-one
CID 172745333
3-ethyl-1-(2-propoxyethyl)-6-propylpiperazine-2,5-dione
CID 106458998
6-ethyl-3-methyl-1-(3-propoxypropyl)piperazine-2,5-dione
CID 82947001
4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid
CID 81021215
2-(propoxymethyl)-4-propylcyclohexan-1-amine
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1-(5-propoxypentyl)piperidin-4-one
CID 70277123

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one?
The IUPAC name of 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one (CID 147053043) is 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one?
The canonical SMILES for 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one is CCCOCC1C(=O)C2C(CC)CCN12.
What is the InChIKey of 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one?
The InChIKey is BBRSDHOOHVVSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-7-15-8-10-12(14)11-9(4-2)5-6-13(10)11/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one?
4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one has a molecular weight of 211.30 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(propoxymethyl)-1-azabicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 147053043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).