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

C6H9NO2 — CID 12851885

IUPAC(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m0/s1
InChIKeyJBDOTWVUXVXVDR-VAYJURFESA-N
MW127.14 g/mol
LogP-0.32
Rot. Bonds1

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

(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 12851885) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID12851885
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@@H]2C[C@@H]21
InChIInChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m0/s1
InChIKeyJBDOTWVUXVXVDR-VAYJURFESA-N
XLogP-0.32
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 ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 12851885) is (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is O=C(O)[C@@H]1NC[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is JBDOTWVUXVXVDR-VAYJURFESA-N. The full InChI is InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m0/s1.
What are the key properties of (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 12851885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).