(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium

C9H17N2O3+ — CID 123338457

IUPAC(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C9H16N2O3/c1-4-11(2,3)9(14)10-5-7(6-10)8(12)13/h7H,4-6H2,1-3H3/p+1
InChIKeyZBZYDFMRZQBAJS-UHFFFAOYSA-O
MW201.25 g/mol
LogP0.22
Rot. Bonds2

About (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium

(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium (PubChem CID 123338457) has the molecular formula C9H17N2O3+ and a molecular weight of 201.25 g/mol. Its IUPAC name is (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium.

Molecular Properties

Compound Name(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium
PubChem CID123338457
Molecular FormulaC9H17N2O3+
Molecular Weight201.25 g/mol
Exact Mass201.12
IUPAC Name(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)C(=O)N1CC(C(=O)O)C1
InChIInChI=1S/C9H16N2O3/c1-4-11(2,3)9(14)10-5-7(6-10)8(12)13/h7H,4-6H2,1-3H3/p+1
InChIKeyZBZYDFMRZQBAJS-UHFFFAOYSA-O
XLogP0.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium?
The IUPAC name of (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium (CID 123338457) is (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium.
What is the SMILES notation for (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium?
The canonical SMILES for (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium is CC[N+](C)(C)C(=O)N1CC(C(=O)O)C1.
What is the InChIKey of (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium?
The InChIKey is ZBZYDFMRZQBAJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2O3/c1-4-11(2,3)9(14)10-5-7(6-10)8(12)13/h7H,4-6H2,1-3H3/p+1.
What are the key properties of (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium?
(3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium has a molecular weight of 201.25 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyazetidine-1-carbonyl)-ethyl-dimethylazanium is sourced from PubChem (CID 123338457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).