(3-ethoxy-3-oxopropyl)azanium chloride

C5H12ClNO2 — CID 10855676

IUPAC(3-ethoxy-3-oxopropyl)azanium chloride
SMILESCCOC(=O)CC[NH3+].[Cl-]
InChIInChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
InChIKeyRJCGNNHKSNIUAT-UHFFFAOYSA-N
MW153.61 g/mol
LogP-3.81
Rot. Bonds3

About (3-ethoxy-3-oxopropyl)azanium chloride

(3-ethoxy-3-oxopropyl)azanium chloride (PubChem CID 10855676) has the molecular formula C5H12ClNO2 and a molecular weight of 153.61 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)azanium chloride.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)azanium chloride
PubChem CID10855676
Molecular FormulaC5H12ClNO2
Molecular Weight153.61 g/mol
Exact Mass153.06
IUPAC Name(3-ethoxy-3-oxopropyl)azanium chloride
SMILESCCOC(=O)CC[NH3+].[Cl-]
InChIInChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H
InChIKeyRJCGNNHKSNIUAT-UHFFFAOYSA-N
XLogP-3.81
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.61
LogP ≤ 5-3.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

beta-Alanine, ethyl ester, hydrochloride
CID 458475
Ethyl 3-aminopropanoate
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Ethyl 3-aminobutyrate
CID 98103
Methyl 3-aminopropanoate hydrochloride
CID 2734767
Methyl beta-alanate
CID 192794
Ethyl 3-(methylamino)propanoate
CID 541480
Methyl 3-amino-2-methylpropanoate
CID 10486829
Ethyl N-ethyl-beta-alaninate
CID 90223
Methyl 3-amino-2-methylpropanoate hydrochloride
CID 13063725
Ethyl 3-amino-2-methylpropanoate hydrochloride
CID 19611788
Ethyl 3-(methylamino)propanoate hydrochloride
CID 22629233
(S)-Ethyl 3-aminobutanoate hydrochloride
CID 42614517

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)azanium chloride?
The IUPAC name of (3-ethoxy-3-oxopropyl)azanium chloride (CID 10855676) is (3-ethoxy-3-oxopropyl)azanium chloride.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)azanium chloride?
The canonical SMILES for (3-ethoxy-3-oxopropyl)azanium chloride is CCOC(=O)CC[NH3+].[Cl-].
What is the InChIKey of (3-ethoxy-3-oxopropyl)azanium chloride?
The InChIKey is RJCGNNHKSNIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.ClH/c1-2-8-5(7)3-4-6;/h2-4,6H2,1H3;1H.
What are the key properties of (3-ethoxy-3-oxopropyl)azanium chloride?
(3-ethoxy-3-oxopropyl)azanium chloride has a molecular weight of 153.61 g/mol, XLogP of -3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)azanium chloride is sourced from PubChem (CID 10855676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).