2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate

C13H23NO6 — CID 90961695

IUPAC2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
SMILESCCOC(=O)NCCOC(=O)C(C)(CC)COC(C)=O
InChIInChI=1S/C13H23NO6/c1-5-13(4,9-20-10(3)15)11(16)19-8-7-14-12(17)18-6-2/h5-9H2,1-4H3,(H,14,17)
InChIKeyZWBCMYUWEQXJLF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.26
Rot. Bonds8

About 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate

2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate (PubChem CID 90961695) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
PubChem CID90961695
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate
SMILESCCOC(=O)NCCOC(=O)C(C)(CC)COC(C)=O
InChIInChI=1S/C13H23NO6/c1-5-13(4,9-20-10(3)15)11(16)19-8-7-14-12(17)18-6-2/h5-9H2,1-4H3,(H,14,17)
InChIKeyZWBCMYUWEQXJLF-UHFFFAOYSA-N
XLogP1.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
2-[(2-ethyl-2-methyl-3-oxobutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 58965886
1-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-O-propyl 2-ethyl-2-methylbutanedioate
CID 140943165
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
2-[2-[2-methyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxy]-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyloxymethyl]propanoyl]oxyethoxy]ethyl 2-methyl-3-(2-propoxyethylcarbamoyloxy)-2-(2-propoxyethylcarbamoyloxymethyl)propanoate
CID 90322172
ethyl N-[2-(ethoxycarbonylamino)ethoxy]carbamate
CID 71777323
ethyl N-propylcarbamate
CID 12199
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
ethane;ethyl N-(2-propoxyethyl)carbamate
CID 167457488
ethyl N-(2-propan-2-yloxyethyl)carbamate
CID 14496147
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
(2-methyl-2-tellanylbutyl) acetate
CID 175046736

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate?
The IUPAC name of 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate (CID 90961695) is 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate.
What is the SMILES notation for 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate?
The canonical SMILES for 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate is CCOC(=O)NCCOC(=O)C(C)(CC)COC(C)=O.
What is the InChIKey of 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate?
The InChIKey is ZWBCMYUWEQXJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-5-13(4,9-20-10(3)15)11(16)19-8-7-14-12(17)18-6-2/h5-9H2,1-4H3,(H,14,17).
What are the key properties of 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate?
2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)ethyl 2-(acetyloxymethyl)-2-methylbutanoate is sourced from PubChem (CID 90961695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).