[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate

C21H23NO6 — CID 139625459

IUPAC[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
SMILESCOc1ccc(CN(COC(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-14-19(28-14)20(23)22(13-27-21(24)15-7-5-4-6-8-15)12-16-9-10-17(25-2)11-18(16)26-3/h4-11,14,19H,12-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyLEHZZZICSLVWHS-AUUYWEPGSA-N
MW385.42 g/mol
LogP2.63
Rot. Bonds8

About [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate

[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate (PubChem CID 139625459) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate.

Molecular Properties

Compound Name[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
PubChem CID139625459
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate
SMILESCOc1ccc(CN(COC(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-14-19(28-14)20(23)22(13-27-21(24)15-7-5-4-6-8-15)12-16-9-10-17(25-2)11-18(16)26-3/h4-11,14,19H,12-13H2,1-3H3/t14-,19-/m1/s1
InChIKeyLEHZZZICSLVWHS-AUUYWEPGSA-N
XLogP2.63
TPSA77.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate?
The IUPAC name of [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate (CID 139625459) is [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate.
What is the SMILES notation for [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate?
The canonical SMILES for [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate is COc1ccc(CN(COC(=O)c2ccccc2)C(=O)[C@@H]2O[C@@H]2C)c(OC)c1.
What is the InChIKey of [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate?
The InChIKey is LEHZZZICSLVWHS-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H23NO6/c1-14-19(28-14)20(23)22(13-27-21(24)15-7-5-4-6-8-15)12-16-9-10-17(25-2)11-18(16)26-3/h4-11,14,19H,12-13H2,1-3H3/t14-,19-/m1/s1.
What are the key properties of [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate?
[(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate has a molecular weight of 385.42 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dimethoxyphenyl)methyl-[(2R,3R)-3-methyloxirane-2-carbonyl]amino]methyl benzoate is sourced from PubChem (CID 139625459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).