2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid

C11H20N4O3 — CID 18324161

IUPAC2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid
SMILESO=C(O)CN1CCNCCN2CCN(CC1)C2=O
InChIInChI=1S/C11H20N4O3/c16-10(17)9-13-3-1-12-2-4-14-7-8-15(6-5-13)11(14)18/h12H,1-9H2,(H,16,17)
InChIKeyZAIAJRVGRNMIKD-UHFFFAOYSA-N
MW256.31 g/mol
LogP-1.29
Rot. Bonds2

About 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid

2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid (PubChem CID 18324161) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid
PubChem CID18324161
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid
SMILESO=C(O)CN1CCNCCN2CCN(CC1)C2=O
InChIInChI=1S/C11H20N4O3/c16-10(17)9-13-3-1-12-2-4-14-7-8-15(6-5-13)11(14)18/h12H,1-9H2,(H,16,17)
InChIKeyZAIAJRVGRNMIKD-UHFFFAOYSA-N
XLogP-1.29
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid?
The IUPAC name of 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid (CID 18324161) is 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid.
What is the SMILES notation for 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid?
The canonical SMILES for 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid is O=C(O)CN1CCNCCN2CCN(CC1)C2=O.
What is the InChIKey of 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid?
The InChIKey is ZAIAJRVGRNMIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c16-10(17)9-13-3-1-12-2-4-14-7-8-15(6-5-13)11(14)18/h12H,1-9H2,(H,16,17).
What are the key properties of 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid?
2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid has a molecular weight of 256.31 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13-oxo-1,4,7,10-tetrazabicyclo[8.2.1]tridecan-4-yl)acetic acid is sourced from PubChem (CID 18324161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).