tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate

C11H17NO4 — CID 163951043

IUPACtert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
SMILESCOCC12CC(=O)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-10(2,3)16-9(14)12-8-7(13)5-11(8,12)6-15-4/h8H,5-6H2,1-4H3
InChIKeyRZINIJXGTFXCNJ-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.96
Rot. Bonds2

About tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate

tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate (PubChem CID 163951043) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
PubChem CID163951043
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate
SMILESCOCC12CC(=O)C1N2C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-10(2,3)16-9(14)12-8-7(13)5-11(8,12)6-15-4/h8H,5-6H2,1-4H3
InChIKeyRZINIJXGTFXCNJ-UHFFFAOYSA-N
XLogP0.96
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
tert-butyl 1-(methoxymethyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176940212
tert-butyl 2-(aminomethyl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 119030894
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl 1-ethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 171784366
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
CID 83488579
tert-butyl 5-(aminomethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 71112214
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate?
The IUPAC name of tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate (CID 163951043) is tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate?
The canonical SMILES for tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate is COCC12CC(=O)C1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate?
The InChIKey is RZINIJXGTFXCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-10(2,3)16-9(14)12-8-7(13)5-11(8,12)6-15-4/h8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate?
tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(methoxymethyl)-3-oxo-5-azabicyclo[2.1.0]pentane-5-carboxylate is sourced from PubChem (CID 163951043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).