1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid

C19H21NO3 — CID 59451750

IUPAC1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccccc2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H21NO3/c1-14-9-18(23-13-15-5-3-2-4-6-15)8-7-16(14)10-20-11-17(12-20)19(21)22/h2-9,17H,10-13H2,1H3,(H,21,22)
InChIKeyBUKCGZBYYUFUJB-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.09
Rot. Bonds6

About 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 59451750) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID59451750
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2ccccc2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H21NO3/c1-14-9-18(23-13-15-5-3-2-4-6-15)8-7-16(14)10-20-11-17(12-20)19(21)22/h2-9,17H,10-13H2,1H3,(H,21,22)
InChIKeyBUKCGZBYYUFUJB-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 59451750) is 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2ccccc2)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is BUKCGZBYYUFUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-9-18(23-13-15-5-3-2-4-6-15)8-7-16(14)10-20-11-17(12-20)19(21)22/h2-9,17H,10-13H2,1H3,(H,21,22).
What are the key properties of 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).