3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

C21H28FNO4 — CID 130297218

IUPAC3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(COc2ccc(F)cc2C2CCCC2)C1
InChIInChI=1S/C21H28FNO4/c1-21(2,20(25)26)19(24)23-10-9-14(12-23)13-27-18-8-7-16(22)11-17(18)15-5-3-4-6-15/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyPKAIVJCFXYKFAO-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.82
Rot. Bonds6

About 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 130297218) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID130297218
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(COc2ccc(F)cc2C2CCCC2)C1
InChIInChI=1S/C21H28FNO4/c1-21(2,20(25)26)19(24)23-10-9-14(12-23)13-27-18-8-7-16(22)11-17(18)15-5-3-4-6-15/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,25,26)
InChIKeyPKAIVJCFXYKFAO-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-(1-methylcyclopropyl)methanone
CID 130372590
1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-hydroxy-2-methoxyethanone
CID 126490335
ethyl 3-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoate
CID 130297143
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
2-cyclopentyl-4-fluoro-1-methoxybenzene
CID 67457026
methyl 4-[4-[(2-tert-butyl-4-fluorophenoxy)methyl]piperidin-1-yl]-4-oxobutanoate
CID 59577152
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-(4-methylidenehept-1-en-2-yl)pyrrolidine
CID 126490745
2-[(3R)-3-[(2-cyclopentylphenoxy)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 175930848
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
tert-butyl (3R,4R)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566651
tert-butyl (3R,4S)-3-amino-4-(2-ethoxy-5-fluorophenyl)piperidine-1-carboxylate
CID 95566650
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 126490330

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 130297218) is 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCC(COc2ccc(F)cc2C2CCCC2)C1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is PKAIVJCFXYKFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-21(2,20(25)26)19(24)23-10-9-14(12-23)13-27-18-8-7-16(22)11-17(18)15-5-3-4-6-15/h7-8,11,14-15H,3-6,9-10,12-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 130297218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).