4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid

C17H22FNO4 — CID 119229751

IUPAC4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C17H22FNO4/c1-23-15-8-2-11(10-14(15)18)3-9-16(20)19-13-6-4-12(5-7-13)17(21)22/h2,8,10,12-13H,3-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBLADKCOMBJQYTI-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.53
Rot. Bonds6

About 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid

4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119229751) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119229751
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1F
InChIInChI=1S/C17H22FNO4/c1-23-15-8-2-11(10-14(15)18)3-9-16(20)19-13-6-4-12(5-7-13)17(21)22/h2,8,10,12-13H,3-7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyBLADKCOMBJQYTI-UHFFFAOYSA-N
XLogP2.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229032
1-[3-(3-fluoro-4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 75405723
4-[3-(2,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230134
3-(3-fluoro-4-methoxyphenyl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]propanamide
CID 46420886
N-(4-aminocyclohexyl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 119474491
3-(3-bromo-4-methoxyphenyl)-N-(4-methylcyclohexyl)propanamide
CID 46567913
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687
4-[3-(4-tert-butylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229878
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
3-(3-amino-4-methoxyphenyl)-N-cyclopentylpropanamide
CID 39362398
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid (CID 119229751) is 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid is COc1ccc(CCC(=O)NC2CCC(C(=O)O)CC2)cc1F.
What is the InChIKey of 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BLADKCOMBJQYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-23-15-8-2-11(10-14(15)18)3-9-16(20)19-13-6-4-12(5-7-13)17(21)22/h2,8,10,12-13H,3-7,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).