methyl 4-(tert-butylcarbamoyl)benzoate

C13H17NO3 — CID 10198575

IUPACmethyl 4-(tert-butylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-5-7-10(8-6-9)12(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyVASLEASMBRLHMM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds2

About methyl 4-(tert-butylcarbamoyl)benzoate

methyl 4-(tert-butylcarbamoyl)benzoate (PubChem CID 10198575) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 4-(tert-butylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylcarbamoyl)benzoate
PubChem CID10198575
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 4-(tert-butylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-5-7-10(8-6-9)12(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyVASLEASMBRLHMM-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(tert-butylcarbamoyl)benzoate (CID 10198575) is methyl 4-(tert-butylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(tert-butylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(tert-butylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC(C)(C)C)cc1.
What is the InChIKey of methyl 4-(tert-butylcarbamoyl)benzoate?
The InChIKey is VASLEASMBRLHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-5-7-10(8-6-9)12(16)17-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 4-(tert-butylcarbamoyl)benzoate?
methyl 4-(tert-butylcarbamoyl)benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylcarbamoyl)benzoate is sourced from PubChem (CID 10198575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).