5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C8H13NO2 — CID 20748977

IUPAC5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCCN1CC2CC1C(=O)O2
InChIInChI=1S/C8H13NO2/c1-2-3-9-5-6-4-7(9)8(10)11-6/h6-7H,2-5H2,1H3
InChIKeyWYDSAGDJQMCUIR-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.40
Rot. Bonds2

About 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 20748977) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID20748977
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCCCN1CC2CC1C(=O)O2
InChIInChI=1S/C8H13NO2/c1-2-3-9-5-6-4-7(9)8(10)11-6/h6-7H,2-5H2,1H3
InChIKeyWYDSAGDJQMCUIR-UHFFFAOYSA-N
XLogP0.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1S,4S)-3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 11252852
Tert-butyl 3-oxo-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 15927503
2-Oxa-5-azabicyclo(2.2.1)heptan-3-one hydrochloride
CID 71778990
potassium (2S,4S)-4-methoxy-1-methylpyrrolidine-2-carboxylate
CID 121552899
(S)-Ethyl 1-methylpyrrolidine-2-carboxylate
CID 784720
(3R,6R)-4-Acetyl-3,6-methanomorpholine-2-one
CID 5248388
2-Oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 12769202
Ethyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate
CID 237043
Ethyl 1-methylpyrrolidine-2-carboxylate
CID 239822
Isopropyl 1-isopropylprolinate
CID 574504
Ethyl 1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylate
CID 91229809
cyclohexyl (2S)-1-methylpyrrolidine-2-carboxylate
CID 138968104

Frequently Asked Questions

What is the IUPAC name of 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 20748977) is 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is CCCN1CC2CC1C(=O)O2.
What is the InChIKey of 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is WYDSAGDJQMCUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-9-5-6-4-7(9)8(10)11-6/h6-7H,2-5H2,1H3.
What are the key properties of 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 155.20 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 20748977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).