2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

C17H22FNO4 — CID 120546441

IUPAC2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(Oc1cccc(F)c1)C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C17H22FNO4/c1-11(23-13-7-5-6-12(18)10-13)15(20)19-17(2)9-4-3-8-14(17)16(21)22/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVBRPLGBOZCIDOE-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.74
Rot. Bonds5

About 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid

2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546441) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546441
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(Oc1cccc(F)c1)C(=O)NC1(C)CCCCC1C(=O)O
InChIInChI=1S/C17H22FNO4/c1-11(23-13-7-5-6-12(18)10-13)15(20)19-17(2)9-4-3-8-14(17)16(21)22/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyVBRPLGBOZCIDOE-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[2-(4-methylphenoxy)propanoylamino]cyclohexane-1-carboxylic acid
CID 120545463
1-[2-(3-fluorophenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 81158051
2-(3-fluorophenoxy)-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62522000
2-[1-[2-(3-fluorophenoxy)propanoylamino]cyclobutyl]acetic acid
CID 79844671
N-(2,6-dimethylcyclohexyl)-2-(3-fluorophenoxy)propanamide
CID 78853035
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546404
(2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(3-fluorophenoxy)propanamide
CID 94047744
2-(3-fluorophenoxy)-N-pyrrolidin-3-ylpropanamide
CID 119450905
(2S)-1-[2-(3-fluorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 66263133
2-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid (CID 120546441) is 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is CC(Oc1cccc(F)c1)C(=O)NC1(C)CCCCC1C(=O)O.
What is the InChIKey of 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is VBRPLGBOZCIDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11(23-13-7-5-6-12(18)10-13)15(20)19-17(2)9-4-3-8-14(17)16(21)22/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid?
2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenoxy)propanoylamino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).