2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid

C9H15NO2 — CID 15521212

IUPAC2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid
SMILESO=C(O)C[C@]12CCCC[C@H]1NC2
InChIInChI=1S/C9H15NO2/c11-8(12)5-9-4-2-1-3-7(9)10-6-9/h7,10H,1-6H2,(H,11,12)/t7-,9+/m1/s1
InChIKeyXZAXZPWKHHXJAC-APPZFPTMSA-N
MW169.22 g/mol
LogP0.99
Rot. Bonds2

About 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid

2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid (PubChem CID 15521212) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid
PubChem CID15521212
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid
SMILESO=C(O)C[C@]12CCCC[C@H]1NC2
InChIInChI=1S/C9H15NO2/c11-8(12)5-9-4-2-1-3-7(9)10-6-9/h7,10H,1-6H2,(H,11,12)/t7-,9+/m1/s1
InChIKeyXZAXZPWKHHXJAC-APPZFPTMSA-N
XLogP0.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid?
The IUPAC name of 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid (CID 15521212) is 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid is O=C(O)C[C@]12CCCC[C@H]1NC2.
What is the InChIKey of 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid?
The InChIKey is XZAXZPWKHHXJAC-APPZFPTMSA-N. The full InChI is InChI=1S/C9H15NO2/c11-8(12)5-9-4-2-1-3-7(9)10-6-9/h7,10H,1-6H2,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid?
2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid has a molecular weight of 169.22 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,6R)-7-azabicyclo[4.2.0]octan-1-yl]acetic acid is sourced from PubChem (CID 15521212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).