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

C17H22FNO4 — CID 59577295

IUPAC3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-6-7-19(10-12)15(20)9-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyMZHXHEBQHJVKJU-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.58
Rot. Bonds4

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

3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid (PubChem CID 59577295) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid
PubChem CID59577295
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-6-7-19(10-12)15(20)9-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22)
InChIKeyMZHXHEBQHJVKJU-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid (CID 59577295) is 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid is CC(C)(C)c1cc(F)ccc1OC1CCN(C(=O)CC(=O)O)C1.
What is the InChIKey of 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid?
The InChIKey is MZHXHEBQHJVKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)13-8-11(18)4-5-14(13)23-12-6-7-19(10-12)15(20)9-16(21)22/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid?
3-[3-(2-tert-butyl-4-fluorophenoxy)pyrrolidin-1-yl]-3-oxopropanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.58, 4 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)pyrrolidin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 59577295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).