propyl 5-amino-2-oxopentanoate

C8H15NO3 — CID 140983654

IUPACpropyl 5-amino-2-oxopentanoate
SMILESCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C8H15NO3/c1-2-6-12-8(11)7(10)4-3-5-9/h2-6,9H2,1H3
InChIKeyJOEQIIAQKRKQLS-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds6

About propyl 5-amino-2-oxopentanoate

propyl 5-amino-2-oxopentanoate (PubChem CID 140983654) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is propyl 5-amino-2-oxopentanoate.

Molecular Properties

Compound Namepropyl 5-amino-2-oxopentanoate
PubChem CID140983654
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namepropyl 5-amino-2-oxopentanoate
SMILESCCCOC(=O)C(=O)CCCN
InChIInChI=1S/C8H15NO3/c1-2-6-12-8(11)7(10)4-3-5-9/h2-6,9H2,1H3
InChIKeyJOEQIIAQKRKQLS-UHFFFAOYSA-N
XLogP0.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 5-amino-2-oxopentanoate?
The IUPAC name of propyl 5-amino-2-oxopentanoate (CID 140983654) is propyl 5-amino-2-oxopentanoate.
What is the SMILES notation for propyl 5-amino-2-oxopentanoate?
The canonical SMILES for propyl 5-amino-2-oxopentanoate is CCCOC(=O)C(=O)CCCN.
What is the InChIKey of propyl 5-amino-2-oxopentanoate?
The InChIKey is JOEQIIAQKRKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-2-6-12-8(11)7(10)4-3-5-9/h2-6,9H2,1H3.
What are the key properties of propyl 5-amino-2-oxopentanoate?
propyl 5-amino-2-oxopentanoate has a molecular weight of 173.21 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-amino-2-oxopentanoate is sourced from PubChem (CID 140983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).