2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid

C7H13N3O2 — CID 156544693

IUPAC2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid
SMILESO=C(O)CN1CCNC2NCC21
InChIInChI=1S/C7H13N3O2/c11-6(12)4-10-2-1-8-7-5(10)3-9-7/h5,7-9H,1-4H2,(H,11,12)
InChIKeyDYUOKFBLOSHCOP-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.73
Rot. Bonds2

About 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid

2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid (PubChem CID 156544693) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid
PubChem CID156544693
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid
SMILESO=C(O)CN1CCNC2NCC21
InChIInChI=1S/C7H13N3O2/c11-6(12)4-10-2-1-8-7-5(10)3-9-7/h5,7-9H,1-4H2,(H,11,12)
InChIKeyDYUOKFBLOSHCOP-UHFFFAOYSA-N
XLogP-1.73
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid?
The IUPAC name of 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid (CID 156544693) is 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid.
What is the SMILES notation for 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid?
The canonical SMILES for 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid is O=C(O)CN1CCNC2NCC21.
What is the InChIKey of 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid?
The InChIKey is DYUOKFBLOSHCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c11-6(12)4-10-2-1-8-7-5(10)3-9-7/h5,7-9H,1-4H2,(H,11,12).
What are the key properties of 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid?
2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid has a molecular weight of 171.20 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5,7-triazabicyclo[4.2.0]octan-2-yl)acetic acid is sourced from PubChem (CID 156544693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).