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

C6H9NO2 — CID 11885583

IUPAC(1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate
SMILESO=C([O-])[C@]12C[C@H]1CC[NH2+]2
InChIInChI=1S/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1
InChIKeyCLPZNYCYBYIODB-XINAWCOVSA-N
MW127.14 g/mol
LogP-2.54
Rot. Bonds1

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

(1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 11885583) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Name(1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID11885583
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate
SMILESO=C([O-])[C@]12C[C@H]1CC[NH2+]2
InChIInChI=1S/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1
InChIKeyCLPZNYCYBYIODB-XINAWCOVSA-N
XLogP-2.54
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 ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 158683841
dilithium;1-(sulfidomethyl)cyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate (CID 11885583) is (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate is O=C([O-])[C@]12C[C@H]1CC[NH2+]2.
What is the InChIKey of (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is CLPZNYCYBYIODB-XINAWCOVSA-N. The full InChI is InChI=1S/C6H9NO2/c8-5(9)6-3-4(6)1-2-7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1.
What are the key properties of (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate?
(1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 127.14 g/mol, XLogP of -2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-azoniabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 11885583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).