3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C12H21FN2O3 — CID 122014323

IUPAC3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCC1(F)CCC1)C(=O)O
InChIInChI=1S/C12H21FN2O3/c1-9(10(16)17)8-15(2)11(18)14-7-6-12(13)4-3-5-12/h9H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySLGIACIHTZOTHT-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.63
Rot. Bonds6

About 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122014323) has the molecular formula C12H21FN2O3 and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122014323
Molecular FormulaC12H21FN2O3
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCC1(F)CCC1)C(=O)O
InChIInChI=1S/C12H21FN2O3/c1-9(10(16)17)8-15(2)11(18)14-7-6-12(13)4-3-5-12/h9H,3-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySLGIACIHTZOTHT-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[2-(1-methylcyclopropyl)ethylcarbamoyl]amino]propanoic acid
CID 122012432
2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
CID 55007854
3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122008899
3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010962
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279
3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 106216057
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917283
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 64575850
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122014323) is 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCC1(F)CCC1)C(=O)O.
What is the InChIKey of 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SLGIACIHTZOTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O3/c1-9(10(16)17)8-15(2)11(18)14-7-6-12(13)4-3-5-12/h9H,3-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 260.31 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122014323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).