2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate

C8H13N2O2- — CID 22273379

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
SMILESO=C([O-])CN1CC2CCC(C1)N2
InChIInChI=1S/C8H14N2O2/c11-8(12)5-10-3-6-1-2-7(4-10)9-6/h6-7,9H,1-5H2,(H,11,12)/p-1
InChIKeyNYXSBYFDIPFORX-UHFFFAOYSA-M
MW169.20 g/mol
LogP-1.83
Rot. Bonds2

About 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate

2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate (PubChem CID 22273379) has the molecular formula C8H13N2O2- and a molecular weight of 169.20 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
PubChem CID22273379
Molecular FormulaC8H13N2O2-
Molecular Weight169.20 g/mol
Exact Mass169.10
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
SMILESO=C([O-])CN1CC2CCC(C1)N2
InChIInChI=1S/C8H14N2O2/c11-8(12)5-10-3-6-1-2-7(4-10)9-6/h6-7,9H,1-5H2,(H,11,12)/p-1
InChIKeyNYXSBYFDIPFORX-UHFFFAOYSA-M
XLogP-1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azocan-1-yl)-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 81491129
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
CID 115314315
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
N-cyclohexyl-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-methylacetamide
CID 81490380
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119927631
disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate
CID 59693405
cesium 2-piperazin-1-ylacetate
CID 143618324
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2,6-dichlorophenyl)acetamide
CID 81495475
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(2-methylpropyl)acetamide;hydrochloride
CID 119927689
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(5-methylhexan-2-yl)acetamide
CID 81491039
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(5-methyl-1,3,4-oxadiazol-2-yl)acetamide
CID 115314292

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate (CID 22273379) is 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate is O=C([O-])CN1CC2CCC(C1)N2.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate?
The InChIKey is NYXSBYFDIPFORX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14N2O2/c11-8(12)5-10-3-6-1-2-7(4-10)9-6/h6-7,9H,1-5H2,(H,11,12)/p-1.
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate?
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate has a molecular weight of 169.20 g/mol, XLogP of -1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate is sourced from PubChem (CID 22273379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).