4-aminobutanoic acid;methyl acetate

C7H15NO4 — CID 142513534

IUPAC4-aminobutanoic acid;methyl acetate
SMILESCOC(C)=O.NCCCC(=O)O
InChIInChI=1S/C4H9NO2.C3H6O2/c5-3-1-2-4(6)7;1-3(4)5-2/h1-3,5H2,(H,6,7);1-2H3
InChIKeyFWTGCIVHBWCAEO-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.01
Rot. Bonds3

About 4-aminobutanoic acid;methyl acetate

4-aminobutanoic acid;methyl acetate (PubChem CID 142513534) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 4-aminobutanoic acid;methyl acetate.

Molecular Properties

Compound Name4-aminobutanoic acid;methyl acetate
PubChem CID142513534
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name4-aminobutanoic acid;methyl acetate
SMILESCOC(C)=O.NCCCC(=O)O
InChIInChI=1S/C4H9NO2.C3H6O2/c5-3-1-2-4(6)7;1-3(4)5-2/h1-3,5H2,(H,6,7);1-2H3
InChIKeyFWTGCIVHBWCAEO-UHFFFAOYSA-N
XLogP-0.01
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;methyl acetate?
The IUPAC name of 4-aminobutanoic acid;methyl acetate (CID 142513534) is 4-aminobutanoic acid;methyl acetate.
What is the SMILES notation for 4-aminobutanoic acid;methyl acetate?
The canonical SMILES for 4-aminobutanoic acid;methyl acetate is COC(C)=O.NCCCC(=O)O.
What is the InChIKey of 4-aminobutanoic acid;methyl acetate?
The InChIKey is FWTGCIVHBWCAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2.C3H6O2/c5-3-1-2-4(6)7;1-3(4)5-2/h1-3,5H2,(H,6,7);1-2H3.
What are the key properties of 4-aminobutanoic acid;methyl acetate?
4-aminobutanoic acid;methyl acetate has a molecular weight of 177.20 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;methyl acetate is sourced from PubChem (CID 142513534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).