4-methylpentyl 2-oxo-2-(propylamino)acetate

C11H21NO3 — CID 6420328

IUPAC4-methylpentyl 2-oxo-2-(propylamino)acetate
SMILESCCCNC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H21NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyQXWNEHALUZUVKV-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.49
Rot. Bonds6

About 4-methylpentyl 2-oxo-2-(propylamino)acetate

4-methylpentyl 2-oxo-2-(propylamino)acetate (PubChem CID 6420328) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 4-methylpentyl 2-oxo-2-(propylamino)acetate.

Molecular Properties

Compound Name4-methylpentyl 2-oxo-2-(propylamino)acetate
PubChem CID6420328
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name4-methylpentyl 2-oxo-2-(propylamino)acetate
SMILESCCCNC(=O)C(=O)OCCCC(C)C
InChIInChI=1S/C11H21NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,12,13)
InChIKeyQXWNEHALUZUVKV-UHFFFAOYSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-oxo-2-(propylamino)acetate?
The IUPAC name of 4-methylpentyl 2-oxo-2-(propylamino)acetate (CID 6420328) is 4-methylpentyl 2-oxo-2-(propylamino)acetate.
What is the SMILES notation for 4-methylpentyl 2-oxo-2-(propylamino)acetate?
The canonical SMILES for 4-methylpentyl 2-oxo-2-(propylamino)acetate is CCCNC(=O)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-oxo-2-(propylamino)acetate?
The InChIKey is QXWNEHALUZUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-7-12-10(13)11(14)15-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 4-methylpentyl 2-oxo-2-(propylamino)acetate?
4-methylpentyl 2-oxo-2-(propylamino)acetate has a molecular weight of 215.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-oxo-2-(propylamino)acetate is sourced from PubChem (CID 6420328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).