tert-butyl 3-(methylcarbamoyl)benzoate

C13H17NO3 — CID 138647614

IUPACtert-butyl 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-7-5-6-9(8-10)11(15)14-4/h5-8H,1-4H3,(H,14,15)
InChIKeyOLBZSPRYNXXABS-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl 3-(methylcarbamoyl)benzoate

tert-butyl 3-(methylcarbamoyl)benzoate (PubChem CID 138647614) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is tert-butyl 3-(methylcarbamoyl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(methylcarbamoyl)benzoate
PubChem CID138647614
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-7-5-6-9(8-10)11(15)14-4/h5-8H,1-4H3,(H,14,15)
InChIKeyOLBZSPRYNXXABS-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

tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-(ethylamino)benzoate
CID 18375541
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-[amino(methyl)amino]benzoate
CID 151677747
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
CID 162139404
CID 162139404
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[2-methoxyethyl(methyl)carbamoyl]benzoate
CID 138647733

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methylcarbamoyl)benzoate?
The IUPAC name of tert-butyl 3-(methylcarbamoyl)benzoate (CID 138647614) is tert-butyl 3-(methylcarbamoyl)benzoate.
What is the SMILES notation for tert-butyl 3-(methylcarbamoyl)benzoate?
The canonical SMILES for tert-butyl 3-(methylcarbamoyl)benzoate is CNC(=O)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(methylcarbamoyl)benzoate?
The InChIKey is OLBZSPRYNXXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)10-7-5-6-9(8-10)11(15)14-4/h5-8H,1-4H3,(H,14,15).
What are the key properties of tert-butyl 3-(methylcarbamoyl)benzoate?
tert-butyl 3-(methylcarbamoyl)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 tert-butyl 3-(methylcarbamoyl)benzoate is sourced from PubChem (CID 138647614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).