4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid

C16H21FN2O4 — CID 122013472

IUPAC4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(C2CC(NC(=O)NCCCC(=O)O)C2)cc1F
InChIInChI=1S/C16H21FN2O4/c1-23-14-5-4-10(9-13(14)17)11-7-12(8-11)19-16(22)18-6-2-3-15(20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyXMXHYQFQLXOWIX-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.24
Rot. Bonds7

About 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid

4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid (PubChem CID 122013472) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid
PubChem CID122013472
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid
SMILESCOc1ccc(C2CC(NC(=O)NCCCC(=O)O)C2)cc1F
InChIInChI=1S/C16H21FN2O4/c1-23-14-5-4-10(9-13(14)17)11-7-12(8-11)19-16(22)18-6-2-3-15(20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyXMXHYQFQLXOWIX-UHFFFAOYSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]butanoic acid
CID 122013012
4-[[3-(2-fluorophenyl)cyclobutyl]carbamoylamino]butanoic acid
CID 122012972
N-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]oxirane-2-carboxamide
CID 154879757
4-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]butanoic acid
CID 119352903
3-[[3-[3-(trifluoromethyl)phenyl]cyclobutyl]carbamoylamino]propanoic acid
CID 122013011
N-ethyl-3-(3-fluoro-4-methoxyphenyl)cyclopentan-1-amine
CID 64504260
2-(cyclobutylmethyl)-1-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine
CID 120762813
5-[(3,5-dimethylcyclohexyl)carbamoylamino]pentanoic acid
CID 64732933
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
4-[[3-(2-methoxyphenyl)cyclobutyl]amino]butanoic acid
CID 60782936

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid (CID 122013472) is 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid is COc1ccc(C2CC(NC(=O)NCCCC(=O)O)C2)cc1F.
What is the InChIKey of 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid?
The InChIKey is XMXHYQFQLXOWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-23-14-5-4-10(9-13(14)17)11-7-12(8-11)19-16(22)18-6-2-3-15(20)21/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid?
4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid has a molecular weight of 324.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122013472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).