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

C19H24FNO4 — CID 59577012

IUPAC1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C19H24FNO4/c1-18(2,3)14-8-13(20)4-5-15(14)25-11-12-9-21(10-12)16(22)19(6-7-19)17(23)24/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,24)
InChIKeyRWYGSSWDOPYULJ-UHFFFAOYSA-N
MW349.40 g/mol
LogP2.83
Rot. Bonds5

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

1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 59577012) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID59577012
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Name1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)C2(C(=O)O)CC2)C1
InChIInChI=1S/C19H24FNO4/c1-18(2,3)14-8-13(20)4-5-15(14)25-11-12-9-21(10-12)16(22)19(6-7-19)17(23)24/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,24)
InChIKeyRWYGSSWDOPYULJ-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 52.83
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)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 59577012) is 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)(C)c1cc(F)ccc1OCC1CN(C(=O)C2(C(=O)O)CC2)C1.
What is the InChIKey of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is RWYGSSWDOPYULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-18(2,3)14-8-13(20)4-5-15(14)25-11-12-9-21(10-12)16(22)19(6-7-19)17(23)24/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,23,24).
What are the key properties of 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 349.40 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 1-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59577012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).