1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C27H33NO3 — CID 23121630

About 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 23121630) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 23121630
• Molecular Formula: C27H33NO3
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.25
• IUPAC Name: 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(C)(C)C)cc3)ccc21
• InChI: InChI=1S/C27H33NO3/c1-18-21(14-28-15-22(16-28)26(29)30)8-7-20-13-24(11-12-25(18)20)31-17-19-5-9-23(10-6-19)27(2,3)4/h5-6,9-13,22H,7-8,14-17H2,1-4H3,(H,29,30)
• InChIKey: HIZOTCGSJKQOFC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 23121630) is 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(C)(C)C)cc3)ccc21.

What is the InChIKey of 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is HIZOTCGSJKQOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-18-21(14-28-15-22(16-28)26(29)30)8-7-20-13-24(11-12-25(18)20)31-17-19-5-9-23(10-6-19)27(2,3)4/h5-6,9-13,22H,7-8,14-17H2,1-4H3,(H,29,30).

What are the key properties of 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[(4-tert-butylphenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 23121630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).