(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate

C8H11NO3 — CID 130020157

IUPAC(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
SMILESCC(=O)OC1CC2CC1C(=O)N2
InChIInChI=1S/C8H11NO3/c1-4(10)12-7-3-5-2-6(7)8(11)9-5/h5-7H,2-3H2,1H3,(H,9,11)
InChIKeyFIQIQBOSSQKKTF-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.17
Rot. Bonds1

About (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate

(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate (PubChem CID 130020157) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate.

Molecular Properties

Compound Name(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
PubChem CID130020157
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate
SMILESCC(=O)OC1CC2CC1C(=O)N2
InChIInChI=1S/C8H11NO3/c1-4(10)12-7-3-5-2-6(7)8(11)9-5/h5-7H,2-3H2,1H3,(H,9,11)
InChIKeyFIQIQBOSSQKKTF-UHFFFAOYSA-N
XLogP-0.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R,5R)-5-ethoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 139364863
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,2R,4R,7R)-7-bromo-5-oxo-2-bicyclo[2.2.1]heptanyl] acetate
CID 134996109
1-azabicyclo[3.2.2]nonan-4-yl acetate
CID 118254768
[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 130870380
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
[(1R,5S,6R,8S)-7,8-diacetyloxy-3-oxo-2,4-diazabicyclo[3.3.1]nonan-6-yl] acetate
CID 24769927
(1S,2S,5R)-2-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 129413410
[(1R,4aR,8aR)-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl] acetate
CID 101254785

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate?
The IUPAC name of (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate (CID 130020157) is (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate.
What is the SMILES notation for (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate?
The canonical SMILES for (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate is CC(=O)OC1CC2CC1C(=O)N2.
What is the InChIKey of (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate?
The InChIKey is FIQIQBOSSQKKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4(10)12-7-3-5-2-6(7)8(11)9-5/h5-7H,2-3H2,1H3,(H,9,11).
What are the key properties of (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate?
(3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate has a molecular weight of 169.18 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-2-azabicyclo[2.2.1]heptan-5-yl) acetate is sourced from PubChem (CID 130020157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).