2-(2,2-dimethylpropanoylamino)-6-methylbenzoate

C13H16NO3- — CID 102356680

IUPAC2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
SMILESCc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-8-6-5-7-9(10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)/p-1
InChIKeyJZRLLLULSVYCSF-UHFFFAOYSA-M
MW234.27 g/mol
LogP1.34
Rot. Bonds2

About 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate

2-(2,2-dimethylpropanoylamino)-6-methylbenzoate (PubChem CID 102356680) has the molecular formula C13H16NO3- and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
PubChem CID102356680
Molecular FormulaC13H16NO3-
Molecular Weight234.27 g/mol
Exact Mass234.11
IUPAC Name2-(2,2-dimethylpropanoylamino)-6-methylbenzoate
SMILESCc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-]
InChIInChI=1S/C13H17NO3/c1-8-6-5-7-9(10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)/p-1
InChIKeyJZRLLLULSVYCSF-UHFFFAOYSA-M
XLogP1.34
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,3-bis(2,2-dimethylpropanoylamino)phenyl]-2,2-dimethylpropanamide
CID 141287633
2-(2,2-dimethylpropanoylamino)-6-propan-2-ylsulfanylbenzoic acid
CID 134095661
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
N-(5-hydroxynaphthalen-1-yl)-2,2-dimethylpropanamide
CID 64590909
2-acetamido-6-methylbenzoic acid
CID 2801400
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
2-fluoro-2-methyl-N-(2-methylphenyl)propanamide
CID 130165272
2-methyl-6-sulfonatobenzoate
CID 20760991
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117
2-amino-3,3,3-trifluoro-N-(2-hydroxy-3-methylphenyl)-2-methylpropanamide
CID 79811044
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890
N-[2-(3-formyl-2-hydroxyphenyl)phenyl]-2,2-dimethylpropanamide
CID 87405583

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate (CID 102356680) is 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate is Cc1cccc(NC(=O)C(C)(C)C)c1C(=O)[O-].
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate?
The InChIKey is JZRLLLULSVYCSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO3/c1-8-6-5-7-9(10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)/p-1.
What are the key properties of 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate?
2-(2,2-dimethylpropanoylamino)-6-methylbenzoate has a molecular weight of 234.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-6-methylbenzoate is sourced from PubChem (CID 102356680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).