1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid

C13H13F2NO3 — CID 115183843

IUPAC1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CCC1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-16(10-7-8(14)3-4-9(10)15)11(17)13(12(18)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyBIXCECKXKHHRJZ-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.18
Rot. Bonds3

About 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid

1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 115183843) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID115183843
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)CCC1)c1cc(F)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-16(10-7-8(14)3-4-9(10)15)11(17)13(12(18)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,18,19)
InChIKeyBIXCECKXKHHRJZ-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethylphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097338
1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62097503
1-[(2-methoxyphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097334
1-[(2,5-difluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181917
N-(2,4-difluorophenyl)-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115184003
1-[(2,5-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181848
1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 130444045
1-[(3-hydroxyphenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 107737508
N-(2,5-difluorophenyl)-N-methyl-3-oxobutanamide
CID 115176272
1-(aminomethyl)-N-(2,4-difluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 115182616
1-[(2,5-difluorophenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
CID 116912071
2,5-difluoro-N-methyl-N-[[1-(methylaminomethyl)cyclobutyl]methyl]aniline
CID 115246121

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 115183843) is 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid is CN(C(=O)C1(C(=O)O)CCC1)c1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is BIXCECKXKHHRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-16(10-7-8(14)3-4-9(10)15)11(17)13(12(18)19)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)-methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115183843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).