methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

C18H23N3O4 — CID 811004

IUPACmethyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)Nc2ccccc2C)C(C)(C)C)n1
InChIInChI=1S/C18H23N3O4/c1-12-8-6-7-9-13(12)20-17(23)21(18(2,3)4)10-15-19-14(11-25-15)16(22)24-5/h6-9,11H,10H2,1-5H3,(H,20,23)
InChIKeyZZQJIGTYJSEYBA-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.60
Rot. Bonds4

About methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 811004) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
PubChem CID811004
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(CN(C(=O)Nc2ccccc2C)C(C)(C)C)n1
InChIInChI=1S/C18H23N3O4/c1-12-8-6-7-9-13(12)20-17(23)21(18(2,3)4)10-15-19-14(11-25-15)16(22)24-5/h6-9,11H,10H2,1-5H3,(H,20,23)
InChIKeyZZQJIGTYJSEYBA-UHFFFAOYSA-N
XLogP3.60
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate (CID 811004) is methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(CN(C(=O)Nc2ccccc2C)C(C)(C)C)n1.
What is the InChIKey of methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ZZQJIGTYJSEYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-8-6-7-9-13(12)20-17(23)21(18(2,3)4)10-15-19-14(11-25-15)16(22)24-5/h6-9,11H,10H2,1-5H3,(H,20,23).
What are the key properties of methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[tert-butyl-[(2-methylphenyl)carbamoyl]amino]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 811004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).