3-azaniumylbutanoate

C4H9NO2 — CID 25201443

IUPAC3-azaniumylbutanoate
SMILESCC([NH3+])CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyOQEBBZSWEGYTPG-UHFFFAOYSA-N
MW103.12 g/mol
LogP-2.24
Rot. Bonds2

About 3-azaniumylbutanoate

3-azaniumylbutanoate (PubChem CID 25201443) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 3-azaniumylbutanoate.

Molecular Properties

Compound Name3-azaniumylbutanoate
PubChem CID25201443
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name3-azaniumylbutanoate
SMILESCC([NH3+])CC(=O)[O-]
InChIInChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)
InChIKeyOQEBBZSWEGYTPG-UHFFFAOYSA-N
XLogP-2.24
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azaniumylbutanoate?
The IUPAC name of 3-azaniumylbutanoate (CID 25201443) is 3-azaniumylbutanoate.
What is the SMILES notation for 3-azaniumylbutanoate?
The canonical SMILES for 3-azaniumylbutanoate is CC([NH3+])CC(=O)[O-].
What is the InChIKey of 3-azaniumylbutanoate?
The InChIKey is OQEBBZSWEGYTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7).
What are the key properties of 3-azaniumylbutanoate?
3-azaniumylbutanoate has a molecular weight of 103.12 g/mol, XLogP of -2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylbutanoate is sourced from PubChem (CID 25201443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).