ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate

C9H17NO4 — CID 87491131

IUPACethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C)(O)CC(=O)N(C)C
InChIInChI=1S/C9H17NO4/c1-5-14-8(12)9(2,13)6-7(11)10(3)4/h13H,5-6H2,1-4H3
InChIKeyXREFVQUDENWIAR-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.22
Rot. Bonds4

About ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate

ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate (PubChem CID 87491131) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
PubChem CID87491131
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nameethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate
SMILESCCOC(=O)C(C)(O)CC(=O)N(C)C
InChIInChI=1S/C9H17NO4/c1-5-14-8(12)9(2,13)6-7(11)10(3)4/h13H,5-6H2,1-4H3
InChIKeyXREFVQUDENWIAR-UHFFFAOYSA-N
XLogP-0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
diethyl (2S)-2-hydroxy-2-methyl-4-oxopentanedioate
CID 11630017
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
ethyl 2-hydroxy-3-methoxy-2-methylpropanoate
CID 20566521
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
N,N,3,3-tetramethylpentanamide
CID 23394541
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
tert-butyl 2-amino-4-(dimethylamino)-2-methyl-4-oxobutanoate
CID 175133888
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate?
The IUPAC name of ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate (CID 87491131) is ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate?
The canonical SMILES for ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate is CCOC(=O)C(C)(O)CC(=O)N(C)C.
What is the InChIKey of ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate?
The InChIKey is XREFVQUDENWIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5-14-8(12)9(2,13)6-7(11)10(3)4/h13H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate?
ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate has a molecular weight of 203.24 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylamino)-2-hydroxy-2-methyl-4-oxobutanoate is sourced from PubChem (CID 87491131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).