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

C19H21NO2 — CID 59451883

IUPAC1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
InChIInChI=1S/C19H21NO2/c21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,18H,6-7,12-14H2,(H,21,22)
InChIKeyDWHWJBOQZGWGJN-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.99
Rot. Bonds6

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

1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451883) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451883
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1
InChIInChI=1S/C19H21NO2/c21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,18H,6-7,12-14H2,(H,21,22)
InChIKeyDWHWJBOQZGWGJN-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451883) is 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(CCc3ccccc3)cc2)C1.
What is the InChIKey of 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DWHWJBOQZGWGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)18-13-20(14-18)12-17-10-8-16(9-11-17)7-6-15-4-2-1-3-5-15/h1-5,8-11,18H,6-7,12-14H2,(H,21,22).
What are the key properties of 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-phenylethyl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).