1-azabicyclo[2.1.1]hexane-4-carboxylic acid

C6H9NO2 — CID 153412459

IUPAC1-azabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12CCN(C1)C2
InChIInChI=1S/C6H9NO2/c8-5(9)6-1-2-7(3-6)4-6/h1-4H2,(H,8,9)
InChIKeyRVRYBOHVNLLJMM-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.22
Rot. Bonds1

About 1-azabicyclo[2.1.1]hexane-4-carboxylic acid

1-azabicyclo[2.1.1]hexane-4-carboxylic acid (PubChem CID 153412459) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-azabicyclo[2.1.1]hexane-4-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[2.1.1]hexane-4-carboxylic acid
PubChem CID153412459
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-azabicyclo[2.1.1]hexane-4-carboxylic acid
SMILESO=C(O)C12CCN(C1)C2
InChIInChI=1S/C6H9NO2/c8-5(9)6-1-2-7(3-6)4-6/h1-4H2,(H,8,9)
InChIKeyRVRYBOHVNLLJMM-UHFFFAOYSA-N
XLogP-0.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-azabicyclo[2.2.1]heptane-4-carboxylic acid
CID 21202810
1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
CID 10678310
N-methoxy-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 10583285
N-methoxy-N-methyl-1-azabicyclo[2.2.1]heptane-4-carboxamide
CID 15663618
1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate
CID 132587337
N-methoxy-N-methyl-1-azabicyclo[3.2.1]octane-5-carboxamide
CID 15663616
3-fluoro-1-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 105435400
4-hydroxy-1-azabicyclo[3.2.2]nonane-5-carboxylic acid
CID 84660141
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-(piperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 62096399
(Z)-3-(1-azabicyclo[2.2.2]octan-4-yl)prop-2-enoic acid
CID 175210665

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.1.1]hexane-4-carboxylic acid?
The IUPAC name of 1-azabicyclo[2.1.1]hexane-4-carboxylic acid (CID 153412459) is 1-azabicyclo[2.1.1]hexane-4-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[2.1.1]hexane-4-carboxylic acid?
The canonical SMILES for 1-azabicyclo[2.1.1]hexane-4-carboxylic acid is O=C(O)C12CCN(C1)C2.
What is the InChIKey of 1-azabicyclo[2.1.1]hexane-4-carboxylic acid?
The InChIKey is RVRYBOHVNLLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-5(9)6-1-2-7(3-6)4-6/h1-4H2,(H,8,9).
What are the key properties of 1-azabicyclo[2.1.1]hexane-4-carboxylic acid?
1-azabicyclo[2.1.1]hexane-4-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of -0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.1.1]hexane-4-carboxylic acid is sourced from PubChem (CID 153412459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).