1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid

C16H20FNO4 — CID 120540025

IUPAC1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)COc1ccc(F)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H20FNO4/c1-18(16(15(20)21)9-3-2-4-10-16)14(19)11-22-13-7-5-12(17)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyKGTXVHSIPBHYML-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.45
Rot. Bonds5

About 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120540025) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120540025
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)COc1ccc(F)cc1)C1(C(=O)O)CCCCC1
InChIInChI=1S/C16H20FNO4/c1-18(16(15(20)21)9-3-2-4-10-16)14(19)11-22-13-7-5-12(17)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyKGTXVHSIPBHYML-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl-(2-phenylmethoxyacetyl)amino]cyclohexane-1-carboxylic acid
CID 120540070
1-[[2-(2,5-dimethoxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120690006
1-[[2-(4-fluorophenoxy)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538968
1-[[4-(2-methoxyethoxy)benzoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539358
1-[[2-(3,4-difluorophenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539989
methyl 2-[[2-(4-fluorophenoxy)acetyl]-methylamino]acetate
CID 43406909
1-[[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540458
1-[[2-(4-hydroxyphenyl)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540141
1-[3-(2,5-dimethoxyphenyl)propanoyl-methylamino]cyclohexane-1-carboxylic acid
CID 120539314
2-(4-fluorophenoxy)-N-methyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 110753601
1-[methyl-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539489
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120540025) is 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)COc1ccc(F)cc1)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KGTXVHSIPBHYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-18(16(15(20)21)9-3-2-4-10-16)14(19)11-22-13-7-5-12(17)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenoxy)acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).