1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid

C20H21NO5 — CID 59451879

IUPAC1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOC(=O)C(Oc1ccc(CN2CC(C(=O)O)C2)cc1)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-25-20(24)18(15-5-3-2-4-6-15)26-17-9-7-14(8-10-17)11-21-12-16(13-21)19(22)23/h2-10,16,18H,11-13H2,1H3,(H,22,23)
InChIKeyAVTPDWQIHSDIGN-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.50
Rot. Bonds7

About 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451879) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451879
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOC(=O)C(Oc1ccc(CN2CC(C(=O)O)C2)cc1)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-25-20(24)18(15-5-3-2-4-6-15)26-17-9-7-14(8-10-17)11-21-12-16(13-21)19(22)23/h2-10,16,18H,11-13H2,1H3,(H,22,23)
InChIKeyAVTPDWQIHSDIGN-UHFFFAOYSA-N
XLogP2.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451879) is 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid is COC(=O)C(Oc1ccc(CN2CC(C(=O)O)C2)cc1)c1ccccc1.
What is the InChIKey of 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AVTPDWQIHSDIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-20(24)18(15-5-3-2-4-6-15)26-17-9-7-14(8-10-17)11-21-12-16(13-21)19(22)23/h2-10,16,18H,11-13H2,1H3,(H,22,23).
What are the key properties of 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).