3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid

C12H20FNO3 — CID 122126147

IUPAC3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CCCC(F)C1)C(=O)O
InChIInChI=1S/C12H20FNO3/c1-8(12(16)17)7-14(2)11(15)9-4-3-5-10(13)6-9/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyGPAADIFCSAOQTQ-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.69
Rot. Bonds4

About 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid

3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 122126147) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID122126147
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CCCC(F)C1)C(=O)O
InChIInChI=1S/C12H20FNO3/c1-8(12(16)17)7-14(2)11(15)9-4-3-5-10(13)6-9/h8-10H,3-7H2,1-2H3,(H,16,17)
InChIKeyGPAADIFCSAOQTQ-UHFFFAOYSA-N
XLogP1.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
CID 122126118
cis-(1R,3S)-3-fluoro-N-methyl-N-propylcyclohexane-1-carboxamide
CID 129348776
2-methyl-3-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]amino]propanoic acid
CID 119228849
2-methyl-3-[methyl(thiane-4-carbonyl)amino]propanoic acid
CID 110837236
3-[2-hydroxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63784368
3-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228476
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 81362050
3-[methyl(2-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63789915
N-(2-hydroxypropyl)-N-methyl-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 79543923
3-amino-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 113267257
(2S)-2-[(3-fluorocyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 122126117
N-(2-chloropropyl)-N-methylcycloheptanecarboxamide
CID 63393755

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid (CID 122126147) is 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1CCCC(F)C1)C(=O)O.
What is the InChIKey of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is GPAADIFCSAOQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-8(12(16)17)7-14(2)11(15)9-4-3-5-10(13)6-9/h8-10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid?
3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 245.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorocyclohexanecarbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122126147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).