3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid

C14H28N2O3 — CID 82329925

IUPAC3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
SMILESCCOCCCN(CCC(=O)O)CCN1CCCC1
InChIInChI=1S/C14H28N2O3/c1-2-19-13-5-9-16(10-6-14(17)18)12-11-15-7-3-4-8-15/h2-13H2,1H3,(H,17,18)
InChIKeyYDANVOJFBXDGMD-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.29
Rot. Bonds11

About 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid

3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid (PubChem CID 82329925) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
PubChem CID82329925
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
SMILESCCOCCCN(CCC(=O)O)CCN1CCCC1
InChIInChI=1S/C14H28N2O3/c1-2-19-13-5-9-16(10-6-14(17)18)12-11-15-7-3-4-8-15/h2-13H2,1H3,(H,17,18)
InChIKeyYDANVOJFBXDGMD-UHFFFAOYSA-N
XLogP1.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.29
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

3-[3-ethoxypropyl(2-piperidin-1-ylethyl)amino]propanoic acid
CID 82330337
3-[hexyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329905
3-[3-ethoxypropyl(ethyl)amino]propanoic acid
CID 65180873
3-[3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis(2-carboxyethyl)amino]propoxy]propyl]amino]propoxy]propyl-(2-carboxyethyl)amino]propanoic acid
CID 11309468
4-dodecoxybutyl 3-[[3-(4-dodecoxybutoxy)-3-oxopropyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate;ethane
CID 169182854
3-[3-ethoxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328964
ethane;1-(3-ethoxypropyl)pyrrolidine;methane;propane
CID 156885032
6-[methyl(2-pyrrolidin-1-ylethyl)amino]-6-oxohexanoic acid
CID 63207758
ethane;1-(5-ethoxypentyl)piperidine;N-methylformamide
CID 142367464
8-octoxyoctyl 3-[[3-cyclobutylidene-3-(8-octoxyoctoxy)propyl]-(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 169182897
1-[3-(2-ethoxyethoxy)propyl]pyrrolidine
CID 58400633
3-[3-(azetidin-1-yl)propoxy]propanoic acid
CID 166535347

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid (CID 82329925) is 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid is CCOCCCN(CCC(=O)O)CCN1CCCC1.
What is the InChIKey of 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The InChIKey is YDANVOJFBXDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-2-19-13-5-9-16(10-6-14(17)18)12-11-15-7-3-4-8-15/h2-13H2,1H3,(H,17,18).
What are the key properties of 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.29, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid is sourced from PubChem (CID 82329925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).