(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide

C12H14N2O3 — CID 118736267

IUPAC(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C
InChIInChI=1S/C12H14N2O3/c1-6-3-4-8(5-7(6)2)14-12(16)10-9(17-10)11(13)15/h3-5,9-10H,1-2H3,(H2,13,15)(H,14,16)/t9-,10+/m1/s1
InChIKeyVNQPCKMVGJKTJH-ZJUUUORDSA-N
MW234.25 g/mol
LogP0.49
Rot. Bonds3

About (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide

(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide (PubChem CID 118736267) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide
PubChem CID118736267
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide
SMILESCc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C
InChIInChI=1S/C12H14N2O3/c1-6-3-4-8(5-7(6)2)14-12(16)10-9(17-10)11(13)15/h3-5,9-10H,1-2H3,(H2,13,15)(H,14,16)/t9-,10+/m1/s1
InChIKeyVNQPCKMVGJKTJH-ZJUUUORDSA-N
XLogP0.49
TPSA84.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
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 (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide?
The IUPAC name of (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide (CID 118736267) is (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide.
What is the SMILES notation for (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide?
The canonical SMILES for (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide is Cc1ccc(NC(=O)[C@H]2O[C@H]2C(N)=O)cc1C.
What is the InChIKey of (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide?
The InChIKey is VNQPCKMVGJKTJH-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-6-3-4-8(5-7(6)2)14-12(16)10-9(17-10)11(13)15/h3-5,9-10H,1-2H3,(H2,13,15)(H,14,16)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide?
(2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide has a molecular weight of 234.25 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-N-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 118736267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).