ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate

C13H26N2O3 — CID 103250625

IUPACethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCCCN1CCCC1
InChIInChI=1S/C13H26N2O3/c1-2-18-13(17)10-12(16)11-14-6-5-9-15-7-3-4-8-15/h12,14,16H,2-11H2,1H3
InChIKeyGBDWKUOZCHLFMA-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.38
Rot. Bonds9

About ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate

ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate (PubChem CID 103250625) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate
PubChem CID103250625
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate
SMILESCCOC(=O)CC(O)CNCCCN1CCCC1
InChIInChI=1S/C13H26N2O3/c1-2-18-13(17)10-12(16)11-14-6-5-9-15-7-3-4-8-15/h12,14,16H,2-11H2,1H3
InChIKeyGBDWKUOZCHLFMA-UHFFFAOYSA-N
XLogP0.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.38
H-Bond Donors ≤ 52
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-oxo-3-(4-pyrrolidin-1-ylbutylamino)pentanoate
CID 82322180
(2S)-3-(3-pyrrolidin-1-ylpropylamino)propane-1,2-diol
CID 62991883
ethyl 4-[3-(dimethylamino)propylamino]-3-hydroxybutanoate
CID 103235946
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
1-(dimethylamino)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 62991874
ethyl 3-hydroxy-4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 103240342
diethyl 2-(3-piperidin-1-ylpropyl)butanedioate
CID 90300751
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 4-[(1-ethylpiperidin-4-yl)methylamino]-3-hydroxybutanoate
CID 103245845
ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
N-(2-methylpropyl)-4-piperidin-1-ylbutan-1-amine
CID 62425413

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate (CID 103250625) is ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate is CCOC(=O)CC(O)CNCCCN1CCCC1.
What is the InChIKey of ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate?
The InChIKey is GBDWKUOZCHLFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-2-18-13(17)10-12(16)11-14-6-5-9-15-7-3-4-8-15/h12,14,16H,2-11H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate?
ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate is sourced from PubChem (CID 103250625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).