ethyl 2-(4-aminobutoxyamino)-2-oxoacetate

C8H16N2O4 — CID 54552637

IUPACethyl 2-(4-aminobutoxyamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NOCCCCN
InChIInChI=1S/C8H16N2O4/c1-2-13-8(12)7(11)10-14-6-4-3-5-9/h2-6,9H2,1H3,(H,10,11)
InChIKeyZKZCYQRPAYMWON-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.66
Rot. Bonds6

About ethyl 2-(4-aminobutoxyamino)-2-oxoacetate

ethyl 2-(4-aminobutoxyamino)-2-oxoacetate (PubChem CID 54552637) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 2-(4-aminobutoxyamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-aminobutoxyamino)-2-oxoacetate
PubChem CID54552637
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Nameethyl 2-(4-aminobutoxyamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NOCCCCN
InChIInChI=1S/C8H16N2O4/c1-2-13-8(12)7(11)10-14-6-4-3-5-9/h2-6,9H2,1H3,(H,10,11)
InChIKeyZKZCYQRPAYMWON-UHFFFAOYSA-N
XLogP-0.66
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-aminobutoxyamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-aminobutoxyamino)-2-oxoacetate (CID 54552637) is ethyl 2-(4-aminobutoxyamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-aminobutoxyamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-aminobutoxyamino)-2-oxoacetate is CCOC(=O)C(=O)NOCCCCN.
What is the InChIKey of ethyl 2-(4-aminobutoxyamino)-2-oxoacetate?
The InChIKey is ZKZCYQRPAYMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-13-8(12)7(11)10-14-6-4-3-5-9/h2-6,9H2,1H3,(H,10,11).
What are the key properties of ethyl 2-(4-aminobutoxyamino)-2-oxoacetate?
ethyl 2-(4-aminobutoxyamino)-2-oxoacetate has a molecular weight of 204.23 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminobutoxyamino)-2-oxoacetate is sourced from PubChem (CID 54552637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).