tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane

C8H15NO3 — CID 174934181

IUPACtert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane
SMILESC1NC2OC12.CC(C)(C)OC=O
InChIInChI=1S/C5H10O2.C3H5NO/c1-5(2,3)7-4-6;1-2-3(4-1)5-2/h4H,1-3H3;2-4H,1H2
InChIKeyXXFXDFDTVJIZRF-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.27
Rot. Bonds1

About tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane

tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane (PubChem CID 174934181) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane.

Molecular Properties

Compound Nametert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane
PubChem CID174934181
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nametert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane
SMILESC1NC2OC12.CC(C)(C)OC=O
InChIInChI=1S/C5H10O2.C3H5NO/c1-5(2,3)7-4-6;1-2-3(4-1)5-2/h4H,1-3H3;2-4H,1H2
InChIKeyXXFXDFDTVJIZRF-UHFFFAOYSA-N
XLogP0.27
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158074462
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CID 159581918
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CID 174766143
tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
CID 174718182
tert-butyl formate;2,2,4-trimethyl-1,3-oxazolidine
CID 143439621
tert-butyl formate;2-methylpiperidin-4-one
CID 158709140
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CID 174682531
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CID 174740431

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane?
The IUPAC name of tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane (CID 174934181) is tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane.
What is the SMILES notation for tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane?
The canonical SMILES for tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane is C1NC2OC12.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane?
The InChIKey is XXFXDFDTVJIZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C3H5NO/c1-5(2,3)7-4-6;1-2-3(4-1)5-2/h4H,1-3H3;2-4H,1H2.
What are the key properties of tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane?
tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane has a molecular weight of 173.21 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-oxa-2-azabicyclo[2.1.0]pentane is sourced from PubChem (CID 174934181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).