3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C6H10N2O2 — CID 142316652

IUPAC3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CNCC1C2
InChIInChI=1S/C6H10N2O2/c9-6(10)8-4-1-5(8)3-7-2-4/h4-5,7H,1-3H2,(H,9,10)
InChIKeyOQPGKAUCTWFHKK-UHFFFAOYSA-N
MW142.16 g/mol
LogP-0.29
Rot. Bonds

About 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 142316652) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID142316652
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1C2CNCC1C2
InChIInChI=1S/C6H10N2O2/c9-6(10)8-4-1-5(8)3-7-2-4/h4-5,7H,1-3H2,(H,9,10)
InChIKeyOQPGKAUCTWFHKK-UHFFFAOYSA-N
XLogP-0.29
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 69144531
3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 176998783
3,8-diazabicyclo[3.2.1]oct-6-ene-8-carboxylic acid
CID 175801710
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
3,6-diazabicyclo[3.1.1]heptan-6-yl-[(2S)-oxolan-2-yl]methanone
CID 89273584
(1S,5R)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylic acid
CID 155164101
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
(3S,5S)-5-(azetidin-1-yl)piperidine-3-carboxylic acid
CID 125457412
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
3-oxa-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 154014382
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 153292491
1-(azetidin-3-yl)piperidine-4-carboxylic acid
CID 146155819

Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 142316652) is 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2CNCC1C2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is OQPGKAUCTWFHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c9-6(10)8-4-1-5(8)3-7-2-4/h4-5,7H,1-3H2,(H,9,10).
What are the key properties of 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 142.16 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 142316652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).