4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate

C11H19NO5 — CID 175879330

IUPAC4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
SMILESCCOC(=O)C(C)(N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-6-16-9(15)11(5,12)7(13)8(14)17-10(2,3)4/h6,12H2,1-5H3
InChIKeySMRQFHCOXCJDRU-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.18
Rot. Bonds4

About 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate

4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate (PubChem CID 175879330) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
PubChem CID175879330
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate
SMILESCCOC(=O)C(C)(N)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO5/c1-6-16-9(15)11(5,12)7(13)8(14)17-10(2,3)4/h6,12H2,1-5H3
InChIKeySMRQFHCOXCJDRU-UHFFFAOYSA-N
XLogP0.18
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate 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-O-tert-butyl 1-O-ethyl 2-bromo-2-methylpropanedioate
CID 21329498
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
ditert-butyl oxalate;hydrazine
CID 88669499
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl 2-amino-2,2-diethoxyacetate
CID 87520437
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
CID 45082477
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate (CID 175879330) is 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate is CCOC(=O)C(C)(N)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate?
The InChIKey is SMRQFHCOXCJDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-6-16-9(15)11(5,12)7(13)8(14)17-10(2,3)4/h6,12H2,1-5H3.
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate?
4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate has a molecular weight of 245.27 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-ethyl 2-amino-2-methyl-3-oxobutanedioate is sourced from PubChem (CID 175879330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).