(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C7H9NO4 — CID 6604785

IUPAC(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)/t2-,3+,4-,5-/m0/s1
InChIKeyUNNFLFDQCHJXPI-QTBDOELSSA-N
MW171.15 g/mol
LogP-1.01
Rot. Bonds2

About (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 6604785) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID6604785
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CN[C@H](C(=O)O)[C@H]21
InChIInChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)/t2-,3+,4-,5-/m0/s1
InChIKeyUNNFLFDQCHJXPI-QTBDOELSSA-N
XLogP-1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 6604785) is (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid is O=C(O)[C@H]1[C@H]2CN[C@H](C(=O)O)[C@H]21.
What is the InChIKey of (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is UNNFLFDQCHJXPI-QTBDOELSSA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)/t2-,3+,4-,5-/m0/s1.
What are the key properties of (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 6604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).