1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid

C17H15NO3 — CID 65071597

IUPAC1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C17H15NO3/c19-17(20)11-9-18(10-11)16-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16/h1-8,11,16H,9-10H2,(H,19,20)
InChIKeyLMGCCGFVQWTUJG-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.90
Rot. Bonds2

About 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid

1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid (PubChem CID 65071597) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid
PubChem CID65071597
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C17H15NO3/c19-17(20)11-9-18(10-11)16-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16/h1-8,11,16H,9-10H2,(H,19,20)
InChIKeyLMGCCGFVQWTUJG-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid (CID 65071597) is 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid is O=C(O)C1CN(C2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid?
The InChIKey is LMGCCGFVQWTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-17(20)11-9-18(10-11)16-12-5-1-3-7-14(12)21-15-8-4-2-6-13(15)16/h1-8,11,16H,9-10H2,(H,19,20).
What are the key properties of 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid?
1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9H-xanthen-9-yl)azetidine-3-carboxylic acid is sourced from PubChem (CID 65071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).