1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

C18H22FNO4 — CID 59577034

IUPAC1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C18H22FNO4/c1-17(2,3)13-8-11(19)4-5-14(13)24-12-9-20(10-12)15(21)18(6-7-18)16(22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeySGONUJKROUMRIU-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.58
Rot. Bonds4

About 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 59577034) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID59577034
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C18H22FNO4/c1-17(2,3)13-8-11(19)4-5-14(13)24-12-9-20(10-12)15(21)18(6-7-18)16(22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeySGONUJKROUMRIU-UHFFFAOYSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
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 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 59577034) is 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1cc(F)ccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1.
What is the InChIKey of 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is SGONUJKROUMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-17(2,3)13-8-11(19)4-5-14(13)24-12-9-20(10-12)15(21)18(6-7-18)16(22)23/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,22,23).
What are the key properties of 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 335.38 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 1-[3-(2-tert-butyl-4-fluorophenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59577034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).