4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid

C17H22FNO4 — CID 123888018

IUPAC4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(F)c1N(C(=O)C(C)(C)C)C1CCC1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)16(22)19(11-6-5-7-11)14-12(18)8-10(15(20)21)9-13(14)23-4/h8-9,11H,5-7H2,1-4H3,(H,20,21)
InChIKeyWRARGNNDUBJCGR-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.46
Rot. Bonds4

About 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid

4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid (PubChem CID 123888018) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid
PubChem CID123888018
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(F)c1N(C(=O)C(C)(C)C)C1CCC1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)16(22)19(11-6-5-7-11)14-12(18)8-10(15(20)21)9-13(14)23-4/h8-9,11H,5-7H2,1-4H3,(H,20,21)
InChIKeyWRARGNNDUBJCGR-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid (CID 123888018) is 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(F)c1N(C(=O)C(C)(C)C)C1CCC1.
What is the InChIKey of 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid?
The InChIKey is WRARGNNDUBJCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)16(22)19(11-6-5-7-11)14-12(18)8-10(15(20)21)9-13(14)23-4/h8-9,11H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid?
4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid has a molecular weight of 323.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(2,2-dimethylpropanoyl)amino]-3-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 123888018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).