1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one

C9H16N2O2 — CID 131015209

IUPAC1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CC2CC1C2N
InChIInChI=1S/C9H16N2O2/c1-5(13-2)9(12)11-4-6-3-7(11)8(6)10/h5-8H,3-4,10H2,1-2H3
InChIKeyXUXNMMXUGRAUNI-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.42
Rot. Bonds2

About 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one

1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one (PubChem CID 131015209) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one
PubChem CID131015209
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one
SMILESCOC(C)C(=O)N1CC2CC1C2N
InChIInChI=1S/C9H16N2O2/c1-5(13-2)9(12)11-4-6-3-7(11)8(6)10/h5-8H,3-4,10H2,1-2H3
InChIKeyXUXNMMXUGRAUNI-UHFFFAOYSA-N
XLogP-0.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-(3-methylcyclobutyl)methanone
CID 164652443
2-methoxy-1-(2-methylazetidin-1-yl)propan-1-one
CID 130709295
2-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-N-methylpropanamide
CID 130874740
methyl (1S,4R,5R)-2-[(1S,4R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[2.1.1]hexane-5-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 102259193
methyl 6-amino-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 130815114
1-(2,3-dimethylpiperidin-1-yl)-2-methoxypropan-1-one
CID 115647053
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methoxypropan-1-one
CID 103932975
2-(2,4-dimethylpentan-3-yl)-2-azabicyclo[2.1.1]hexan-5-amine
CID 130820042
2-methoxy-1-(3-methylmorpholin-4-yl)propan-1-one
CID 115588328
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methoxypropan-1-one
CID 115635293
2-amino-1-(6-azabicyclo[3.2.0]heptan-6-yl)propan-1-one
CID 130734923

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one?
The IUPAC name of 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one (CID 131015209) is 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one.
What is the SMILES notation for 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one?
The canonical SMILES for 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one is COC(C)C(=O)N1CC2CC1C2N.
What is the InChIKey of 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one?
The InChIKey is XUXNMMXUGRAUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5(13-2)9(12)11-4-6-3-7(11)8(6)10/h5-8H,3-4,10H2,1-2H3.
What are the key properties of 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one?
1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one has a molecular weight of 184.24 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-azabicyclo[2.1.1]hexan-2-yl)-2-methoxypropan-1-one is sourced from PubChem (CID 131015209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).