ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate

C12H23NO4 — CID 64670192

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

About ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate

ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate (PubChem CID 64670192) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
PubChem CID64670192
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
SMILESCCOC(=O)CCCNC(CC)C(=O)OCC
InChIInChI=1S/C12H23NO4/c1-4-10(12(15)17-6-3)13-9-7-8-11(14)16-5-2/h10,13H,4-9H2,1-3H3
InChIKeyRHVAEDHSDOFKBT-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 2-[(5-amino-5-oxopentyl)amino]butanoate
CID 106237052
ethyl 2-(propylamino)butanoate
CID 60795885
2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
CID 103252920
ethyl 2-[(3-amino-3-oxopropyl)amino]butanoate
CID 64668159
ethyl 2-[[4-(cyclopropylamino)-4-oxobutyl]amino]butanoate
CID 79394631
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
[(2S)-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-1-methoxy-1-oxopentan-2-yl]azanium chloride
CID 10809078
ethyl 2-(2-ethoxyethylamino)butanoate
CID 64668942
ethyl 4-(1-cyclopropylpropylamino)butanoate
CID 64917599
ethyl 4-hydrazinylbutanoate;hydrochloride
CID 88780501
ethyl 4-[[1-(methylamino)-1-oxopropan-2-yl]amino]butanoate
CID 60671956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The IUPAC name of ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate (CID 64670192) is ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate.
What is the SMILES notation for ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The canonical SMILES for ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate is CCOC(=O)CCCNC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate?
The InChIKey is RHVAEDHSDOFKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-4-10(12(15)17-6-3)13-9-7-8-11(14)16-5-2/h10,13H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate?
ethyl 2-[(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 2-[(4-ethoxy-4-oxobutyl)amino]butanoate is sourced from PubChem (CID 64670192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).