3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid

C16H19F2NO3 — CID 122107742

IUPAC3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1(c2c(F)cccc2F)CCC1)C(=O)O
InChIInChI=1S/C16H19F2NO3/c1-10(14(20)21)9-19(2)15(22)16(7-4-8-16)13-11(17)5-3-6-12(13)18/h3,5-6,10H,4,7-9H2,1-2H3,(H,20,21)
InChIKeyNSSWMSCAEBUOGH-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.57
Rot. Bonds5

About 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122107742) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID122107742
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1(c2c(F)cccc2F)CCC1)C(=O)O
InChIInChI=1S/C16H19F2NO3/c1-10(14(20)21)9-19(2)15(22)16(7-4-8-16)13-11(17)5-3-6-12(13)18/h3,5-6,10H,4,7-9H2,1-2H3,(H,20,21)
InChIKeyNSSWMSCAEBUOGH-UHFFFAOYSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-[methyl-(1-phenylcyclopropanecarbonyl)amino]propanoic acid
CID 55008067
1-(4-fluorophenyl)-N-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 134005949
1-[2-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 122107830
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
1-(3-fluorophenyl)-N-methyl-N-(2-methylpropyl)cyclopentane-1-carboxamide
CID 55590411
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
1-(2-fluorophenyl)-N-(2-hydroxyethyl)-N-methylcyclobutane-1-carboxamide
CID 110466100
N-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115184122
3-[[2-(2-fluorophenyl)-2-methylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228737
N-(2-hydroxypropyl)-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 62335163
3-[[1-(3-fluorophenyl)cyclobutanecarbonyl]amino]-2-methylpropanoic acid
CID 119237684

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid (CID 122107742) is 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1(c2c(F)cccc2F)CCC1)C(=O)O.
What is the InChIKey of 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is NSSWMSCAEBUOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(14(20)21)9-19(2)15(22)16(7-4-8-16)13-11(17)5-3-6-12(13)18/h3,5-6,10H,4,7-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122107742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).