4-(tert-butylcarbamoyl)benzoic acid

C12H15NO3 — CID 43452670

IUPAC4-(tert-butylcarbamoyl)benzoic acid
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-4-6-9(7-5-8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRRMLWCYLXRTPCH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.91
Rot. Bonds2

About 4-(tert-butylcarbamoyl)benzoic acid

4-(tert-butylcarbamoyl)benzoic acid (PubChem CID 43452670) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(tert-butylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name4-(tert-butylcarbamoyl)benzoic acid
PubChem CID43452670
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(tert-butylcarbamoyl)benzoic acid
SMILESCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-4-6-9(7-5-8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyRRMLWCYLXRTPCH-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylcarbamoyl)benzoic acid?
The IUPAC name of 4-(tert-butylcarbamoyl)benzoic acid (CID 43452670) is 4-(tert-butylcarbamoyl)benzoic acid.
What is the SMILES notation for 4-(tert-butylcarbamoyl)benzoic acid?
The canonical SMILES for 4-(tert-butylcarbamoyl)benzoic acid is CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(tert-butylcarbamoyl)benzoic acid?
The InChIKey is RRMLWCYLXRTPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-4-6-9(7-5-8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 4-(tert-butylcarbamoyl)benzoic acid?
4-(tert-butylcarbamoyl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylcarbamoyl)benzoic acid is sourced from PubChem (CID 43452670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).