ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate

C19H26FNO4 — CID 59577028

IUPACethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-5-24-18(23)9-17(22)21-10-13(11-21)12-25-16-7-6-14(20)8-15(16)19(2,3)4/h6-8,13H,5,9-12H2,1-4H3
InChIKeyZZODZHGSHBDGIX-UHFFFAOYSA-N
MW351.42 g/mol
LogP2.91
Rot. Bonds6

About ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate

ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate (PubChem CID 59577028) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate
PubChem CID59577028
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Nameethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CC(COc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H26FNO4/c1-5-24-18(23)9-17(22)21-10-13(11-21)12-25-16-7-6-14(20)8-15(16)19(2,3)4/h6-8,13H,5,9-12H2,1-4H3
InChIKeyZZODZHGSHBDGIX-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-(2-Tert-butylphenoxy)azetidin-1-yl)-3-oxopropanoic acid
CID 59577090
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
3-{3-[(2-Tert-butyl-4-fluorophenoxy)methyl]pyrrolidin-1-yl}-3-oxopropanoic acid
CID 25262108
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
3-(2-Ethylphenoxy)-1-(6-oxa-2-azaspiro[3.4]octan-2-yl)propan-1-one
CID 137981464
2-[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-piperidine-1-carbonyl]-3,3-dimethyl-butyric acid
CID 52933761
3-[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-piperidin-1-yl]-2-methyl-3-oxo-propionic acid
CID 52933763
3-[(3R)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid
CID 52934224
3-[(3S)-3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]piperidin-1-yl]-3-oxopropanoic acid
CID 52934453
3-[3-(4',5'-Difluoro-2'-methoxy-biphenyl-4-yloxymethyl)-piperidin-1-yl]-3-oxo-propionic acid
CID 52934454

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate (CID 59577028) is ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CC(COc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate?
The InChIKey is ZZODZHGSHBDGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-5-24-18(23)9-17(22)21-10-13(11-21)12-25-16-7-6-14(20)8-15(16)19(2,3)4/h6-8,13H,5,9-12H2,1-4H3.
What are the key properties of ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate?
ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate has a molecular weight of 351.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-tert-butyl-4-fluorophenoxy)methyl]azetidin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 59577028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).