3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid

C11H18FNO3 — CID 122126118

IUPAC3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCC(F)C1
InChIInChI=1S/C11H18FNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyAMZSBGYOOOBRHR-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.45
Rot. Bonds4

About 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid

3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid (PubChem CID 122126118) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
PubChem CID122126118
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Name3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCC(F)C1
InChIInChI=1S/C11H18FNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7H2,1H3,(H,14,15)
InChIKeyAMZSBGYOOOBRHR-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid (CID 122126118) is 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCC(F)C1.
What is the InChIKey of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid?
The InChIKey is AMZSBGYOOOBRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h8-9H,2-7H2,1H3,(H,14,15).
What are the key properties of 3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid?
3-[(3-fluorocyclohexanecarbonyl)-methylamino]propanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.45, 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]propanoic acid is sourced from PubChem (CID 122126118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).