1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone

C8H17N2O+ — CID 174086316

IUPAC1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone
SMILESCCC1C[C@@H](C)[N+]1(N)C(C)=O
InChIInChI=1S/C8H17N2O/c1-4-8-5-6(2)10(8,9)7(3)11/h6,8H,4-5,9H2,1-3H3/q+1/t6-,8?,10?/m1/s1
InChIKeyQHMZSDACXFUGOH-CACVWYNPSA-N
MW157.24 g/mol
LogP0.79
Rot. Bonds1

About 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone

1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone (PubChem CID 174086316) has the molecular formula C8H17N2O+ and a molecular weight of 157.24 g/mol. Its IUPAC name is 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone
PubChem CID174086316
Molecular FormulaC8H17N2O+
Molecular Weight157.24 g/mol
Exact Mass157.13
IUPAC Name1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone
SMILESCCC1C[C@@H](C)[N+]1(N)C(C)=O
InChIInChI=1S/C8H17N2O/c1-4-8-5-6(2)10(8,9)7(3)11/h6,8H,4-5,9H2,1-3H3/q+1/t6-,8?,10?/m1/s1
InChIKeyQHMZSDACXFUGOH-CACVWYNPSA-N
XLogP0.79
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone (CID 174086316) is 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone is CCC1C[C@@H](C)[N+]1(N)C(C)=O.
What is the InChIKey of 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone?
The InChIKey is QHMZSDACXFUGOH-CACVWYNPSA-N. The full InChI is InChI=1S/C8H17N2O/c1-4-8-5-6(2)10(8,9)7(3)11/h6,8H,4-5,9H2,1-3H3/q+1/t6-,8?,10?/m1/s1.
What are the key properties of 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone?
1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone has a molecular weight of 157.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-amino-2-ethyl-4-methylazetidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 174086316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).