(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate

C6H9NO2 — CID 11869789

IUPAC(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C([O-])[C@H]1[NH2+]C[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+/m1/s1
InChIKeyJBDOTWVUXVXVDR-WDCZJNDASA-N
MW127.14 g/mol
LogP-2.68
Rot. Bonds1

About (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate

(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 11869789) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID11869789
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
SMILESO=C([O-])[C@H]1[NH2+]C[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+/m1/s1
InChIKeyJBDOTWVUXVXVDR-WDCZJNDASA-N
XLogP-2.68
TPSA56.74 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 ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate (CID 11869789) is (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate is O=C([O-])[C@H]1[NH2+]C[C@H]2C[C@H]21.
What is the InChIKey of (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is JBDOTWVUXVXVDR-WDCZJNDASA-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+/m1/s1.
What are the key properties of (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate?
(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 127.14 g/mol, XLogP of -2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 11869789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).