diethyl 2-amino-2-but-3-enylpropanedioate

C11H19NO4 — CID 62705267

IUPACdiethyl 2-amino-2-but-3-enylpropanedioate
SMILESC=CCCC(N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4H,1,5-8,12H2,2-3H3
InChIKeyUBTRAOCFHBHZJN-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds7

About diethyl 2-amino-2-but-3-enylpropanedioate

diethyl 2-amino-2-but-3-enylpropanedioate (PubChem CID 62705267) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is diethyl 2-amino-2-but-3-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-amino-2-but-3-enylpropanedioate
PubChem CID62705267
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namediethyl 2-amino-2-but-3-enylpropanedioate
SMILESC=CCCC(N)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4H,1,5-8,12H2,2-3H3
InChIKeyUBTRAOCFHBHZJN-UHFFFAOYSA-N
XLogP0.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dimethylhex-5-enoate
CID 14906730
2-amino-2-ethoxycarbonyl-5-oxonon-8-enoic acid
CID 141145457
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl 2-methyl-2-(2-methylpropylamino)hex-5-enoate
CID 104656044
ethyl 2-ethenyl-2-methylnon-8-enoate
CID 107007961
ethyl 2-acetamido-2-(acetyloxymethyl)hex-5-enoate
CID 88577080
ethyl 2-(3-iminoprop-1-en-2-yl)-2-methylhex-5-enoate
CID 130336808
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
ethyl (3E)-2,2-dihydroxytetracosa-3,23-dienoate
CID 71777473

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-2-but-3-enylpropanedioate?
The IUPAC name of diethyl 2-amino-2-but-3-enylpropanedioate (CID 62705267) is diethyl 2-amino-2-but-3-enylpropanedioate.
What is the SMILES notation for diethyl 2-amino-2-but-3-enylpropanedioate?
The canonical SMILES for diethyl 2-amino-2-but-3-enylpropanedioate is C=CCCC(N)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-amino-2-but-3-enylpropanedioate?
The InChIKey is UBTRAOCFHBHZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-7-8-11(12,9(13)15-5-2)10(14)16-6-3/h4H,1,5-8,12H2,2-3H3.
What are the key properties of diethyl 2-amino-2-but-3-enylpropanedioate?
diethyl 2-amino-2-but-3-enylpropanedioate has a molecular weight of 229.28 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-2-but-3-enylpropanedioate is sourced from PubChem (CID 62705267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).