3-(diazinan-1-yl)propanoic acid

C7H14N2O2 — CID 130914106

IUPAC3-(diazinan-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCCN1
InChIInChI=1S/C7H14N2O2/c10-7(11)3-6-9-5-2-1-4-8-9/h8H,1-6H2,(H,10,11)
InChIKeyRAPVGQXUWQVOEU-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.06
Rot. Bonds3

About 3-(diazinan-1-yl)propanoic acid

3-(diazinan-1-yl)propanoic acid (PubChem CID 130914106) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(diazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(diazinan-1-yl)propanoic acid
PubChem CID130914106
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name3-(diazinan-1-yl)propanoic acid
SMILESO=C(O)CCN1CCCCN1
InChIInChI=1S/C7H14N2O2/c10-7(11)3-6-9-5-2-1-4-8-9/h8H,1-6H2,(H,10,11)
InChIKeyRAPVGQXUWQVOEU-UHFFFAOYSA-N
XLogP0.06
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(diazinan-1-yl)propanoic acid?
The IUPAC name of 3-(diazinan-1-yl)propanoic acid (CID 130914106) is 3-(diazinan-1-yl)propanoic acid.
What is the SMILES notation for 3-(diazinan-1-yl)propanoic acid?
The canonical SMILES for 3-(diazinan-1-yl)propanoic acid is O=C(O)CCN1CCCCN1.
What is the InChIKey of 3-(diazinan-1-yl)propanoic acid?
The InChIKey is RAPVGQXUWQVOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c10-7(11)3-6-9-5-2-1-4-8-9/h8H,1-6H2,(H,10,11).
What are the key properties of 3-(diazinan-1-yl)propanoic acid?
3-(diazinan-1-yl)propanoic acid has a molecular weight of 158.20 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diazinan-1-yl)propanoic acid is sourced from PubChem (CID 130914106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).