ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate

C12H21NO5 — CID 130281670

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)6-7-13(8-9-14)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLVCQQHMRYGAOIU-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.38
Rot. Bonds6

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate (PubChem CID 130281670) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
PubChem CID130281670
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
SMILESCCOC(=O)CCN(CC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-17-10(15)6-7-13(8-9-14)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyLVCQQHMRYGAOIU-UHFFFAOYSA-N
XLogP1.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
ethyl 3-[2-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91296592
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
CID 84557596
ethyl 3-[2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]propanoate
CID 107445554
ethyl 4-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 135248445
tert-butyl N-[(2-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate
CID 139293232
tert-butyl N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-prop-2-enylcarbamate
CID 118798912
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
tert-butyl N-[(1-methylcyclopropyl)methyl]-N-(2-oxoethyl)carbamate;methane
CID 143848647
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate (CID 130281670) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate is CCOC(=O)CCN(CC=O)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate?
The InChIKey is LVCQQHMRYGAOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-17-10(15)6-7-13(8-9-14)11(16)18-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate has a molecular weight of 259.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate is sourced from PubChem (CID 130281670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).