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

C7H9NO4 — CID 91599627

IUPAC(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m1/s1
InChIKeyZXNDWVDSVLPGNK-WDCZJNDASA-N
MW171.15 g/mol
LogP0.07
Rot. Bonds1

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

(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (PubChem CID 91599627) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
PubChem CID91599627
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O
InChIInChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m1/s1
InChIKeyZXNDWVDSVLPGNK-WDCZJNDASA-N
XLogP0.07
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (CID 91599627) is (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)O.
What is the InChIKey of (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The InChIKey is ZXNDWVDSVLPGNK-WDCZJNDASA-N. The full InChI is InChI=1S/C7H9NO4/c9-6(10)5-4-1-3(4)2-8(5)7(11)12/h3-5H,1-2H2,(H,9,10)(H,11,12)/t3-,4-,5+/m1/s1.
What are the key properties of (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
(1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid has a molecular weight of 171.15 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is sourced from PubChem (CID 91599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).