ethyl 4-[methoxycarbonyl(propyl)amino]butanoate

C11H21NO4 — CID 87856834

IUPACethyl 4-[methoxycarbonyl(propyl)amino]butanoate
SMILESCCCN(CCCC(=O)OCC)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-4-8-12(11(14)15-3)9-6-7-10(13)16-5-2/h4-9H2,1-3H3
InChIKeyNKNUMVKPUHKPLG-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.81
Rot. Bonds7

About ethyl 4-[methoxycarbonyl(propyl)amino]butanoate

ethyl 4-[methoxycarbonyl(propyl)amino]butanoate (PubChem CID 87856834) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 4-[methoxycarbonyl(propyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[methoxycarbonyl(propyl)amino]butanoate
PubChem CID87856834
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl 4-[methoxycarbonyl(propyl)amino]butanoate
SMILESCCCN(CCCC(=O)OCC)C(=O)OC
InChIInChI=1S/C11H21NO4/c1-4-8-12(11(14)15-3)9-6-7-10(13)16-5-2/h4-9H2,1-3H3
InChIKeyNKNUMVKPUHKPLG-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propyl N,N-diethylsuccinamate
CID 79913
Ethyl 4-(dimethylamino)butyrate
CID 30904
Ethyl N-trimethyl-gamma-aminobutyrate chloride
CID 85826854
Ethyl 4-(dipropylamino)-4-oxobutanoate
CID 82404
Butyric acid, 4-diethylamino-, ethyl ester
CID 45407
1-Pyrrolidine butyric acid, ethyl ester
CID 210998
Ethyl 4-((3-ethoxy-3-oxopropyl)(methyl)amino)butanoate
CID 13664127
gamma-Butyrobetaine ethyl ester
CID 30902
Ethyl 4-(diethylamino)-4-oxobutanoate
CID 347845
4-Ethoxy-N,N,N-trimethyl-4-oxobutan-1-aminium iodide
CID 30901
4-Ethoxy-N,N-diethyl-N-methyl-4-oxobutan-1-aminium iodide
CID 216723
Ethyl 4-[(4-ethoxy-4-oxobutyl)-methylamino]butanoate
CID 53991655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methoxycarbonyl(propyl)amino]butanoate?
The IUPAC name of ethyl 4-[methoxycarbonyl(propyl)amino]butanoate (CID 87856834) is ethyl 4-[methoxycarbonyl(propyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[methoxycarbonyl(propyl)amino]butanoate?
The canonical SMILES for ethyl 4-[methoxycarbonyl(propyl)amino]butanoate is CCCN(CCCC(=O)OCC)C(=O)OC.
What is the InChIKey of ethyl 4-[methoxycarbonyl(propyl)amino]butanoate?
The InChIKey is NKNUMVKPUHKPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-4-8-12(11(14)15-3)9-6-7-10(13)16-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 4-[methoxycarbonyl(propyl)amino]butanoate?
ethyl 4-[methoxycarbonyl(propyl)amino]butanoate has a molecular weight of 231.29 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methoxycarbonyl(propyl)amino]butanoate is sourced from PubChem (CID 87856834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).