methyl 2-(tert-butylcarbamoyl)benzoate

C13H17NO3 — CID 108785469

IUPACmethyl 2-(tert-butylcarbamoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-7-5-6-8-10(9)12(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyPKHKGXNNMJKNKI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-(tert-butylcarbamoyl)benzoate

methyl 2-(tert-butylcarbamoyl)benzoate (PubChem CID 108785469) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(tert-butylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(tert-butylcarbamoyl)benzoate
PubChem CID108785469
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(tert-butylcarbamoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)NC(C)(C)C
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-7-5-6-8-10(9)12(16)17-4/h5-8H,1-4H3,(H,14,15)
InChIKeyPKHKGXNNMJKNKI-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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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
N-tert-butyl-2-hydroxybenzamide
CID 139189948
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
methyl 3-[[2-(tert-butylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17175287
methyl 2-[[5-(tert-butylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109262907
benzene;2-(tert-butylcarbamoyl)benzoic acid;2,2-dimethylpropane;methoxymethane;2-(methylcarbamoyl)benzoic acid;methylsulfonylmethane
CID 157315599
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733
N-tert-butyl-2-(2-phenylacetyl)benzamide
CID 15197823
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
2-(bromomethyl)-N-tert-butylbenzamide
CID 82110404

Frequently Asked Questions

What is the IUPAC name of methyl 2-(tert-butylcarbamoyl)benzoate?
The IUPAC name of methyl 2-(tert-butylcarbamoyl)benzoate (CID 108785469) is methyl 2-(tert-butylcarbamoyl)benzoate.
What is the SMILES notation for methyl 2-(tert-butylcarbamoyl)benzoate?
The canonical SMILES for methyl 2-(tert-butylcarbamoyl)benzoate is COC(=O)c1ccccc1C(=O)NC(C)(C)C.
What is the InChIKey of methyl 2-(tert-butylcarbamoyl)benzoate?
The InChIKey is PKHKGXNNMJKNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-7-5-6-8-10(9)12(16)17-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of methyl 2-(tert-butylcarbamoyl)benzoate?
methyl 2-(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 2-(tert-butylcarbamoyl)benzoate is sourced from PubChem (CID 108785469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).