aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid

C14H20N2O2 — CID 160806727

IUPACaziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid
SMILESC1CN1.Cc1cc(C)c([C@@H]2N[C@H]2C(=O)O)c(C)c1
InChIInChI=1S/C12H15NO2.C2H5N/c1-6-4-7(2)9(8(3)5-6)10-11(13-10)12(14)15;1-2-3-1/h4-5,10-11,13H,1-3H3,(H,14,15);3H,1-2H2/t10-,11+;/m0./s1
InChIKeySDUDFRROWXMALH-VZXYPILPSA-N
MW248.33 g/mol
LogP1.30
Rot. Bonds2

About aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid

aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid (PubChem CID 160806727) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid.

Molecular Properties

Compound Nameaziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid
PubChem CID160806727
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameaziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid
SMILESC1CN1.Cc1cc(C)c([C@@H]2N[C@H]2C(=O)O)c(C)c1
InChIInChI=1S/C12H15NO2.C2H5N/c1-6-4-7(2)9(8(3)5-6)10-11(13-10)12(14)15;1-2-3-1/h4-5,10-11,13H,1-3H3,(H,14,15);3H,1-2H2/t10-,11+;/m0./s1
InChIKeySDUDFRROWXMALH-VZXYPILPSA-N
XLogP1.30
TPSA81.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid?
The IUPAC name of aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid (CID 160806727) is aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid.
What is the SMILES notation for aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid?
The canonical SMILES for aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid is C1CN1.Cc1cc(C)c([C@@H]2N[C@H]2C(=O)O)c(C)c1.
What is the InChIKey of aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid?
The InChIKey is SDUDFRROWXMALH-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15NO2.C2H5N/c1-6-4-7(2)9(8(3)5-6)10-11(13-10)12(14)15;1-2-3-1/h4-5,10-11,13H,1-3H3,(H,14,15);3H,1-2H2/t10-,11+;/m0./s1.
What are the key properties of aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid?
aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid has a molecular weight of 248.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;(2R,3S)-3-(2,4,6-trimethylphenyl)aziridine-2-carboxylic acid is sourced from PubChem (CID 160806727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).