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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Related Compounds

1-[3-methyl-5-(3-piperidin-1-ylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118331402
1-[3-(3,5-ditert-butylphenyl)-5-methylphenyl]azetidine-3-carboxylic acid
CID 118325366
1-[3-(3-tert-butylphenyl)phenyl]azetidine-3-carboxylic acid
CID 118325076
1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 110082239
1-methyl-3-phenyl-5-[(3-phenylphenyl)methyl]benzene
CID 145321706
(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66820987
3-[3-(2-hydroxyethyl)phenyl]phenol
CID 11413238
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 118331444
6-methyl-1-[[3-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122124445
1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
CID 126644743
5-[3-(2-hydroxyethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 168510098

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).