amino 2-azabicyclo[2.1.1]hexane-5-carboxylate

C6H10N2O2 — CID 177168799

IUPACamino 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESNOC(=O)C1C2CNC1C2
InChIInChI=1S/C6H10N2O2/c7-10-6(9)5-3-1-4(5)8-2-3/h3-5,8H,1-2,7H2
InChIKeyNRKQEWBXEJIFAK-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.99
Rot. Bonds1

About amino 2-azabicyclo[2.1.1]hexane-5-carboxylate

amino 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177168799) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is amino 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Nameamino 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177168799
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Nameamino 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESNOC(=O)C1C2CNC1C2
InChIInChI=1S/C6H10N2O2/c7-10-6(9)5-3-1-4(5)8-2-3/h3-5,8H,1-2,7H2
InChIKeyNRKQEWBXEJIFAK-UHFFFAOYSA-N
XLogP-0.99
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
tert-butyl (1S,4R)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168945
[4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclohexyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168899
[3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)cyclopentyl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168804
4-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)butyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;3-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)propyl 2-azabicyclo[2.1.1]hexane-5-carboxylate;ethane
CID 177168791
oxan-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168977
thian-4-yl 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177169011
[1-[2-(2-azabicyclo[2.1.1]hexane-5-carbonyloxy)-2-methylpropyl]sulfonyl-2-methylpropan-2-yl] 2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 177168875
2-azabicyclo[2.1.1]hexan-5-yl(3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 130856950
(1S,4S)-2-azabicyclo[2.1.0]pentane
CID 29082085
(1R,4R)-2-azabicyclo[2.1.0]pentane
CID 29082087
1-(2-azabicyclo[2.1.1]hexan-5-yl)-3-methylbut-3-en-1-one
CID 130787831

Frequently Asked Questions

What is the IUPAC name of amino 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of amino 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177168799) is amino 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for amino 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for amino 2-azabicyclo[2.1.1]hexane-5-carboxylate is NOC(=O)C1C2CNC1C2.
What is the InChIKey of amino 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is NRKQEWBXEJIFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c7-10-6(9)5-3-1-4(5)8-2-3/h3-5,8H,1-2,7H2.
What are the key properties of amino 2-azabicyclo[2.1.1]hexane-5-carboxylate?
amino 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 142.16 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177168799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).