acetyloxymethyl 4-aminobutanoate

C7H13NO4 — CID 143907258

IUPACacetyloxymethyl 4-aminobutanoate
SMILESCC(=O)OCOC(=O)CCCN
InChIInChI=1S/C7H13NO4/c1-6(9)11-5-12-7(10)3-2-4-8/h2-5,8H2,1H3
InChIKeyOCSQYJPDZPKVTO-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.21
Rot. Bonds5

About acetyloxymethyl 4-aminobutanoate

acetyloxymethyl 4-aminobutanoate (PubChem CID 143907258) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is acetyloxymethyl 4-aminobutanoate.

Molecular Properties

Compound Nameacetyloxymethyl 4-aminobutanoate
PubChem CID143907258
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameacetyloxymethyl 4-aminobutanoate
SMILESCC(=O)OCOC(=O)CCCN
InChIInChI=1S/C7H13NO4/c1-6(9)11-5-12-7(10)3-2-4-8/h2-5,8H2,1H3
InChIKeyOCSQYJPDZPKVTO-UHFFFAOYSA-N
XLogP-0.21
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 4-oxopentanoate
CID 88539026
ethyl 4-aminobutanoate;hydrochloride
CID 12649661
acetyloxymethyl acetate;azane
CID 172795061
bis(acetyloxymethyl) propanedioate
CID 59124845
acetic acid;acetyloxymethyl acetate
CID 175421869
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
4-aminobutaneperoxoic acid
CID 10887886
2-acetyloxyethyl 3-aminopropanoate
CID 22321345
pentyl 4-aminobutanoate
CID 14697328
dodecyl 4-aminobutanoate
CID 71385737
bis(2-oxopropanoyloxymethyl) undecanedioate
CID 141068875
bis(3-aminopropyl) hexadecanedioate
CID 100956713

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-aminobutanoate?
The IUPAC name of acetyloxymethyl 4-aminobutanoate (CID 143907258) is acetyloxymethyl 4-aminobutanoate.
What is the SMILES notation for acetyloxymethyl 4-aminobutanoate?
The canonical SMILES for acetyloxymethyl 4-aminobutanoate is CC(=O)OCOC(=O)CCCN.
What is the InChIKey of acetyloxymethyl 4-aminobutanoate?
The InChIKey is OCSQYJPDZPKVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-6(9)11-5-12-7(10)3-2-4-8/h2-5,8H2,1H3.
What are the key properties of acetyloxymethyl 4-aminobutanoate?
acetyloxymethyl 4-aminobutanoate has a molecular weight of 175.18 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-aminobutanoate is sourced from PubChem (CID 143907258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).