ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate

C12H23NO4 — CID 64579524

IUPACethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCNC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-16-11(14)7-6-8-13-10(3)9-12(15)17-5-2/h10,13H,4-9H2,1-3H3
InChIKeyDPAYZDWDZNILBR-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.26
Rot. Bonds9

About ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate

ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate (PubChem CID 64579524) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
PubChem CID64579524
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCNC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-16-11(14)7-6-8-13-10(3)9-12(15)17-5-2/h10,13H,4-9H2,1-3H3
InChIKeyDPAYZDWDZNILBR-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
ethyl 3-[3-(2-hydroxyethoxy)propylamino]butanoate
CID 106305458
ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671920
ethyl 4-[1-(4-hydroxyphenyl)propan-2-ylamino]butanoate
CID 115494377
ethyl 4-[[1-(diethylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60720402
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 3-[2-[ethyl(methyl)amino]ethylamino]butanoate
CID 62636773
ethyl 4-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60677364
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The IUPAC name of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate (CID 64579524) is ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate is CCOC(=O)CCCNC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The InChIKey is DPAYZDWDZNILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-16-11(14)7-6-8-13-10(3)9-12(15)17-5-2/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate?
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate is sourced from PubChem (CID 64579524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).