ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate

C12H21NO5 — CID 21110163

IUPACethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-11(16)8-9(14)13-7-6-10(15)18-12(2,3)4/h5-8H2,1-4H3,(H,13,14)
InChIKeyZYRWFWKCGLEKMJ-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.79
Rot. Bonds6

About ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate

ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate (PubChem CID 21110163) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate
PubChem CID21110163
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-11(16)8-9(14)13-7-6-10(15)18-12(2,3)4/h5-8H2,1-4H3,(H,13,14)
InChIKeyZYRWFWKCGLEKMJ-UHFFFAOYSA-N
XLogP0.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate (CID 21110163) is ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate?
The InChIKey is ZYRWFWKCGLEKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-11(16)8-9(14)13-7-6-10(15)18-12(2,3)4/h5-8H2,1-4H3,(H,13,14).
What are the key properties of ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate?
ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate has a molecular weight of 259.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxopropanoate is sourced from PubChem (CID 21110163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).