[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium

C12H23N2O5+ — CID 91343627

IUPAC[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CC(CC(=O)OC)NCOC(C)=O
InChIInChI=1S/C12H22N2O5/c1-9(15)14(3,4)7-11(6-12(17)18-5)13-8-19-10(2)16/h11,13H,1,6-8H2,2-5H3/p+1
InChIKeyHAEJRLNFRITCFO-UHFFFAOYSA-O
MW275.32 g/mol
LogP0.13
Rot. Bonds8

About [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium

[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium (PubChem CID 91343627) has the molecular formula C12H23N2O5+ and a molecular weight of 275.32 g/mol. Its IUPAC name is [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium.

Molecular Properties

Compound Name[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium
PubChem CID91343627
Molecular FormulaC12H23N2O5+
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium
SMILESC=C(O)[N+](C)(C)CC(CC(=O)OC)NCOC(C)=O
InChIInChI=1S/C12H22N2O5/c1-9(15)14(3,4)7-11(6-12(17)18-5)13-8-19-10(2)16/h11,13H,1,6-8H2,2-5H3/p+1
InChIKeyHAEJRLNFRITCFO-UHFFFAOYSA-O
XLogP0.13
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
CID 13393117
4-Amino-3-[(1-amino-3-carboxypropan-2-yl)-(1-hydroperoxyethenyl)amino]butanoic acid
CID 59121434
[3-Carboxy-2-(methylamino)propyl]-(1-hydroxyethenyl)-dimethylazanium
CID 91231862
[3-Carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
CID 13393115
[(2S)-3-carboxy-2-(methoxycarbonylamino)propyl]-trimethylazanium
CID 88607338
[3-Carboxy-2-(ethoxycarbonylamino)propyl]-trimethylazanium
CID 167170567

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium?
The IUPAC name of [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium (CID 91343627) is [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium.
What is the SMILES notation for [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium?
The canonical SMILES for [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium is C=C(O)[N+](C)(C)CC(CC(=O)OC)NCOC(C)=O.
What is the InChIKey of [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium?
The InChIKey is HAEJRLNFRITCFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O5/c1-9(15)14(3,4)7-11(6-12(17)18-5)13-8-19-10(2)16/h11,13H,1,6-8H2,2-5H3/p+1.
What are the key properties of [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium?
[2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium has a molecular weight of 275.32 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethylamino)-4-methoxy-4-oxobutyl]-(1-hydroxyethenyl)-dimethylazanium is sourced from PubChem (CID 91343627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).