ethyl 4-oxo-3-(pentylamino)pentanoate

C12H23NO3 — CID 82322145

IUPACethyl 4-oxo-3-(pentylamino)pentanoate
SMILESCCCCCNC(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-13-11(10(3)14)9-12(15)16-5-2/h11,13H,4-9H2,1-3H3
InChIKeyYIQZIFPYKPKROQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.68
Rot. Bonds9

About ethyl 4-oxo-3-(pentylamino)pentanoate

ethyl 4-oxo-3-(pentylamino)pentanoate (PubChem CID 82322145) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is ethyl 4-oxo-3-(pentylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(pentylamino)pentanoate
PubChem CID82322145
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nameethyl 4-oxo-3-(pentylamino)pentanoate
SMILESCCCCCNC(CC(=O)OCC)C(C)=O
InChIInChI=1S/C12H23NO3/c1-4-6-7-8-13-11(10(3)14)9-12(15)16-5-2/h11,13H,4-9H2,1-3H3
InChIKeyYIQZIFPYKPKROQ-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-3-(4-pyrrolidin-1-ylbutylamino)pentanoate
CID 82322180
diethyl 2-[[5-(2,5-dioxohexan-3-ylamino)-2-methylpentyl]amino]butanedioate
CID 118445194
ethyl 3-[2-(2-hydroxyethoxy)ethylamino]-4-oxopentanoate
CID 82322171
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
dimethyl 2-(butylamino)butanedioate
CID 19380122
ethyl 2-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64670192
ethyl 3-(2-morpholin-4-ylethylamino)-4-oxopentanoate
CID 82322156
ethyl 3-[2-(4-fluorophenyl)ethylamino]-4-oxopentanoate
CID 82322187
2-(tridecylamino)octanamide
CID 154123950
2-[(4-ethoxy-4-oxobutyl)amino]hexanoic acid
CID 103252920

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(pentylamino)pentanoate?
The IUPAC name of ethyl 4-oxo-3-(pentylamino)pentanoate (CID 82322145) is ethyl 4-oxo-3-(pentylamino)pentanoate.
What is the SMILES notation for ethyl 4-oxo-3-(pentylamino)pentanoate?
The canonical SMILES for ethyl 4-oxo-3-(pentylamino)pentanoate is CCCCCNC(CC(=O)OCC)C(C)=O.
What is the InChIKey of ethyl 4-oxo-3-(pentylamino)pentanoate?
The InChIKey is YIQZIFPYKPKROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-6-7-8-13-11(10(3)14)9-12(15)16-5-2/h11,13H,4-9H2,1-3H3.
What are the key properties of ethyl 4-oxo-3-(pentylamino)pentanoate?
ethyl 4-oxo-3-(pentylamino)pentanoate has a molecular weight of 229.32 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(pentylamino)pentanoate is sourced from PubChem (CID 82322145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).