2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C6H9NO2 — CID 83814998

IUPAC2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)C1NC2CC1C2
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9)
InChIKeyYGOZJCRQJHXVJY-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.18
Rot. Bonds1

About 2-azabicyclo[2.1.1]hexane-3-carboxylic acid

2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 83814998) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID83814998
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)C1NC2CC1C2
InChIInChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9)
InChIKeyYGOZJCRQJHXVJY-UHFFFAOYSA-N
XLogP-0.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315011
(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
CID 101233675
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565023
2-azatricyclo[3.3.1.13,7]decane-4-carboxylic acid
CID 141371405
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
CID 57358634
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 12851885
(1R)-2,5-diazabicyclo[2.2.1]heptane-2,6-dicarboxylic acid
CID 68887875
(2R,3R)-piperazine-2,3-dicarboxylic acid
CID 29413693
(2S,3S,5S)-5-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 89083317
2-azatricyclo[3.3.1.13,7]decane;carbamic acid
CID 66771606
(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 97294863

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of 2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 83814998) is 2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for 2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for 2-azabicyclo[2.1.1]hexane-3-carboxylic acid is O=C(O)C1NC2CC1C2.
What is the InChIKey of 2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is YGOZJCRQJHXVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-6(9)5-3-1-4(2-3)7-5/h3-5,7H,1-2H2,(H,8,9).
What are the key properties of 2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 83814998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).