diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate

C13H23NO6 — CID 57314000

IUPACdiethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate
SMILESCCOC(=O)CCNC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-4-18-11(15)7-8-14-10(13(17)20-6-3)9-12(16)19-5-2/h10,14H,4-9H2,1-3H3
InChIKeySQWGWSHHYFPBRL-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.41
Rot. Bonds10

About diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate

diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate (PubChem CID 57314000) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate
PubChem CID57314000
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Namediethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate
SMILESCCOC(=O)CCNC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H23NO6/c1-4-18-11(15)7-8-14-10(13(17)20-6-3)9-12(16)19-5-2/h10,14H,4-9H2,1-3H3
InChIKeySQWGWSHHYFPBRL-UHFFFAOYSA-N
XLogP0.41
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-Diethyl 2-acetamidosuccinate
CID 11806500
(S)-Diethyl 2-aminosuccinate hydrochloride
CID 18410295
Aspartic acid diethyl ester
CID 166845
Aspartic acid, 1,4-diethyl ester
CID 423728
2,3-diethyl (2S,3S)-aziridine-2,3-dicarboxylate
CID 10058275
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetraethyl ester
CID 44145277
7,10-Dioxa-3,14-diazahexadecane-1,2,15,16-tetracarboxylic acid, 1,2,15,16-tetraethyl ester
CID 57350411
2,3-Dicarbethoxyaziridine
CID 559200
Aspartic acid, N,N'-1,6-hexanediylbis-, 1,1',4,4'-tetrabutyl ester
CID 44149797
1,1',4,4'-Tetrabutyl N,N'-1,6-hexanediylbis[aspartate]
CID 73557357
L-Aspartic acid, N-acetyl-, dimethyl ester
CID 13818106
Ethyl 2-[2-(1-ethoxycarbonylpropylamino)ethylamino]butanoate
CID 469945

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate?
The IUPAC name of diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate (CID 57314000) is diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate.
What is the SMILES notation for diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate?
The canonical SMILES for diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate is CCOC(=O)CCNC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate?
The InChIKey is SQWGWSHHYFPBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6/c1-4-18-11(15)7-8-14-10(13(17)20-6-3)9-12(16)19-5-2/h10,14H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate?
diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate has a molecular weight of 289.33 g/mol, XLogP of 0.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3-ethoxy-3-oxopropyl)amino]butanedioate is sourced from PubChem (CID 57314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).