1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid

C19H21NO3 — CID 126672521

IUPAC1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cccc(CCO)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C19H21NO3/c1-13-7-16(15-4-2-3-14(9-15)5-6-21)10-18(8-13)20-11-17(12-20)19(22)23/h2-4,7-10,17,21H,5-6,11-12H2,1H3,(H,22,23)
InChIKeyRZACWUIFHRSEAX-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.72
Rot. Bonds5

About 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid

1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid (PubChem CID 126672521) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid
PubChem CID126672521
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid
SMILESCc1cc(-c2cccc(CCO)c2)cc(N2CC(C(=O)O)C2)c1
InChIInChI=1S/C19H21NO3/c1-13-7-16(15-4-2-3-14(9-15)5-6-21)10-18(8-13)20-11-17(12-20)19(22)23/h2-4,7-10,17,21H,5-6,11-12H2,1H3,(H,22,23)
InChIKeyRZACWUIFHRSEAX-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid (CID 126672521) is 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid is Cc1cc(-c2cccc(CCO)c2)cc(N2CC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid?
The InChIKey is RZACWUIFHRSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-13-7-16(15-4-2-3-14(9-15)5-6-21)10-18(8-13)20-11-17(12-20)19(22)23/h2-4,7-10,17,21H,5-6,11-12H2,1H3,(H,22,23).
What are the key properties of 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid?
1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-hydroxyethyl)phenyl]-5-methylphenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126672521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).