diethyl 2-(3-aminopropyl)butanedioate

C11H21NO4 — CID 90300606

IUPACdiethyl 2-(3-aminopropyl)butanedioate
SMILESCCOC(=O)CC(CCCN)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h9H,3-8,12H2,1-2H3
InChIKeyKNOXOVYEHBKJAB-UHFFFAOYSA-N
MW231.29 g/mol
LogP0.86
Rot. Bonds8

About diethyl 2-(3-aminopropyl)butanedioate

diethyl 2-(3-aminopropyl)butanedioate (PubChem CID 90300606) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is diethyl 2-(3-aminopropyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(3-aminopropyl)butanedioate
PubChem CID90300606
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Namediethyl 2-(3-aminopropyl)butanedioate
SMILESCCOC(=O)CC(CCCN)C(=O)OCC
InChIInChI=1S/C11H21NO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h9H,3-8,12H2,1-2H3
InChIKeyKNOXOVYEHBKJAB-UHFFFAOYSA-N
XLogP0.86
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-octylbutanedioate
CID 15054026
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
diethyl 2-propylbutanedioate;N-ethylethanamine
CID 174714247
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
ethyl 3-butanoylnonanoate
CID 18322309
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
dipropyl 2-heptylbutanedioate
CID 174805118
diethyl 2-(8-acetyl-3-methyl-10-oxoundecyl)butanedioate;formaldehyde
CID 159810817
diethyl 3-butanoylpentanedioate
CID 176850619
ethyl 5-amino-2-(methylamino)pentanoate
CID 88589084

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-aminopropyl)butanedioate?
The IUPAC name of diethyl 2-(3-aminopropyl)butanedioate (CID 90300606) is diethyl 2-(3-aminopropyl)butanedioate.
What is the SMILES notation for diethyl 2-(3-aminopropyl)butanedioate?
The canonical SMILES for diethyl 2-(3-aminopropyl)butanedioate is CCOC(=O)CC(CCCN)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-aminopropyl)butanedioate?
The InChIKey is KNOXOVYEHBKJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-15-10(13)8-9(6-5-7-12)11(14)16-4-2/h9H,3-8,12H2,1-2H3.
What are the key properties of diethyl 2-(3-aminopropyl)butanedioate?
diethyl 2-(3-aminopropyl)butanedioate has a molecular weight of 231.29 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-aminopropyl)butanedioate is sourced from PubChem (CID 90300606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).