2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid

C8H14N2O2 — CID 84765770

IUPAC2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid
SMILESCC(C(=O)O)N1CC2CC(C1)N2
InChIInChI=1S/C8H14N2O2/c1-5(8(11)12)10-3-6-2-7(4-10)9-6/h5-7,9H,2-4H2,1H3,(H,11,12)
InChIKeyWSCZRCIPOCJZNZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.49
Rot. Bonds2

About 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid (PubChem CID 84765770) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid
PubChem CID84765770
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid
SMILESCC(C(=O)O)N1CC2CC(C1)N2
InChIInChI=1S/C8H14N2O2/c1-5(8(11)12)10-3-6-2-7(4-10)9-6/h5-7,9H,2-4H2,1H3,(H,11,12)
InChIKeyWSCZRCIPOCJZNZ-UHFFFAOYSA-N
XLogP-0.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid?
The IUPAC name of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid (CID 84765770) is 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid.
What is the SMILES notation for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid?
The canonical SMILES for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid is CC(C(=O)O)N1CC2CC(C1)N2.
What is the InChIKey of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid?
The InChIKey is WSCZRCIPOCJZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-5(8(11)12)10-3-6-2-7(4-10)9-6/h5-7,9H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid?
2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid has a molecular weight of 170.21 g/mol, XLogP of -0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)propanoic acid is sourced from PubChem (CID 84765770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).