1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

C18H23NO4 — CID 59577030

IUPAC1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C18H23NO4/c1-17(2,3)13-6-4-5-7-14(13)23-12-10-19(11-12)15(20)18(8-9-18)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,21,22)
InChIKeyXLYWLYSWWOCKHN-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.44
Rot. Bonds4

About 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 59577030) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID59577030
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1ccccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C18H23NO4/c1-17(2,3)13-6-4-5-7-14(13)23-12-10-19(11-12)15(20)18(8-9-18)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,21,22)
InChIKeyXLYWLYSWWOCKHN-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.44
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-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 59577030) is 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1ccccc1OC1CN(C(=O)C2(C(=O)O)CC2)C1.
What is the InChIKey of 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is XLYWLYSWWOCKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2,3)13-6-4-5-7-14(13)23-12-10-19(11-12)15(20)18(8-9-18)16(21)22/h4-7,12H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[3-(2-tert-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.44, 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-butylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59577030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).