methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate

C17H17ClN2O4 — CID 99842705

IUPACmethyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2coc(C3CCC3)n2)c1C
InChIInChI=1S/C17H17ClN2O4/c1-9-11(17(22)23-2)6-7-12(18)14(9)20-15(21)13-8-24-16(19-13)10-4-3-5-10/h6-8,10H,3-5H2,1-2H3,(H,20,21)
InChIKeyRAIOEHUNBNYLQZ-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.94
Rot. Bonds4

About methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate

methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate (PubChem CID 99842705) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate
PubChem CID99842705
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2coc(C3CCC3)n2)c1C
InChIInChI=1S/C17H17ClN2O4/c1-9-11(17(22)23-2)6-7-12(18)14(9)20-15(21)13-8-24-16(19-13)10-4-3-5-10/h6-8,10H,3-5H2,1-2H3,(H,20,21)
InChIKeyRAIOEHUNBNYLQZ-UHFFFAOYSA-N
XLogP3.94
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate (CID 99842705) is methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2coc(C3CCC3)n2)c1C.
What is the InChIKey of methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate?
The InChIKey is RAIOEHUNBNYLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-9-11(17(22)23-2)6-7-12(18)14(9)20-15(21)13-8-24-16(19-13)10-4-3-5-10/h6-8,10H,3-5H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate?
methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate has a molecular weight of 348.79 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-cyclobutyl-1,3-oxazole-4-carbonyl)amino]-2-methylbenzoate is sourced from PubChem (CID 99842705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).