3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid

C18H24FNO4 — CID 25262108

IUPAC3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)CC(=O)O)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-8-13(19)4-5-15(14)24-11-12-6-7-20(10-12)16(21)9-17(22)23/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,22,23)
InChIKeyKTLLCGZVUMCLKI-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.83
Rot. Bonds5

About 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid

3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 25262108) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID25262108
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)CC(=O)O)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)14-8-13(19)4-5-15(14)24-11-12-6-7-20(10-12)16(21)9-17(22)23/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,22,23)
InChIKeyKTLLCGZVUMCLKI-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-(2-Tert-butylphenoxy)azetidin-1-yl)-3-oxopropanoic acid
CID 59577090
1-[3-(2-Isopropylphenoxy)propyl]pyrrolidine oxalate
CID 2865694
3-{3-[(2-Tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl}-3-oxopropanoic acid
CID 25262105
3-{3-[(2-Tert-butylphenoxy)methyl]pyrrolidin-1-yl}-3-oxopropanoic acid
CID 25262106
4-[3-(2-Tert-butyl-4-fluorophenoxy)azetidin-1-yl]-4-oxobutanoic acid
CID 59577023
1-[3-(2-Tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 59577030
(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70705222
1-[4-(2-Methoxyphenyl)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 120080306
3-(2-Ethylphenoxy)-1-(6-oxa-2-azaspiro[3.4]octan-2-yl)propan-1-one
CID 137981464
1-Butyl-4-(5-fluoro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 18426734
2-[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-piperidine-1-carbonyl]-3,3-dimethyl-butyric acid
CID 52933761
2-[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-piperidine-1-carbonyl]-butyric acid
CID 52933762

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid (CID 25262108) is 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid is CC(C)(C)c1cc(F)ccc1OCC1CCN(C(=O)CC(=O)O)C1.
What is the InChIKey of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is KTLLCGZVUMCLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(2,3)14-8-13(19)4-5-15(14)24-11-12-6-7-20(10-12)16(21)9-17(22)23/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid?
3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 337.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 25262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).