(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium

C8H17N2O4+ — CID 19029223

IUPAC(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium
SMILESCCOC(=O)C(NC(C)=O)[N+](C)(C)O
InChIInChI=1S/C8H16N2O4/c1-5-14-8(12)7(9-6(2)11)10(3,4)13/h7,13H,5H2,1-4H3/p+1
InChIKeyHIBUBFCRMQPNOP-UHFFFAOYSA-O
MW205.23 g/mol
LogP-0.52
Rot. Bonds4

About (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium

(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium (PubChem CID 19029223) has the molecular formula C8H17N2O4+ and a molecular weight of 205.23 g/mol. Its IUPAC name is (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium.

Molecular Properties

Compound Name(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium
PubChem CID19029223
Molecular FormulaC8H17N2O4+
Molecular Weight205.23 g/mol
Exact Mass205.12
IUPAC Name(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium
SMILESCCOC(=O)C(NC(C)=O)[N+](C)(C)O
InChIInChI=1S/C8H16N2O4/c1-5-14-8(12)7(9-6(2)11)10(3,4)13/h7,13H,5H2,1-4H3/p+1
InChIKeyHIBUBFCRMQPNOP-UHFFFAOYSA-O
XLogP-0.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-acetamido-2-chloroacetate
CID 44557246
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
ethyl (2R)-2-acetamido-2-(dimethylamino)acetate
CID 92980719
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
ethyl (2R)-2-acetamidohept-5-ynoate
CID 156662212

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium?
The IUPAC name of (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium (CID 19029223) is (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium.
What is the SMILES notation for (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium?
The canonical SMILES for (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium is CCOC(=O)C(NC(C)=O)[N+](C)(C)O.
What is the InChIKey of (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium?
The InChIKey is HIBUBFCRMQPNOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O4/c1-5-14-8(12)7(9-6(2)11)10(3,4)13/h7,13H,5H2,1-4H3/p+1.
What are the key properties of (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium?
(1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium has a molecular weight of 205.23 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-2-ethoxy-2-oxoethyl)-hydroxy-dimethylazanium is sourced from PubChem (CID 19029223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).