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1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid

C26H33NO2 — CID 158759025

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CCc2c(cc(C(C)(C)C)cc2-c2cccc(N3CC(C(=O)O)C3)c2)C1
InChIInChI=1S/C26H33NO2/c1-25(2,3)20-11-18-14-26(4,5)10-9-22(18)23(13-20)17-7-6-8-21(12-17)27-15-19(16-27)24(28)29/h6-8,11-13,19H,9-10,14-16H2,1-5H3,(H,28,29)
InChIKeyIOKVNSCJUONJME-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.69
Rot. Bonds3

About 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid

1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid (PubChem CID 158759025) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid
PubChem CID158759025
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CCc2c(cc(C(C)(C)C)cc2-c2cccc(N3CC(C(=O)O)C3)c2)C1
InChIInChI=1S/C26H33NO2/c1-25(2,3)20-11-18-14-26(4,5)10-9-22(18)23(13-20)17-7-6-8-21(12-17)27-15-19(16-27)24(28)29/h6-8,11-13,19H,9-10,14-16H2,1-5H3,(H,28,29)
InChIKeyIOKVNSCJUONJME-UHFFFAOYSA-N
XLogP5.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid (CID 158759025) is 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid is CC1(C)CCc2c(cc(C(C)(C)C)cc2-c2cccc(N3CC(C(=O)O)C3)c2)C1.
What is the InChIKey of 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is IOKVNSCJUONJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-25(2,3)20-11-18-14-26(4,5)10-9-22(18)23(13-20)17-7-6-8-21(12-17)27-15-19(16-27)24(28)29/h6-8,11-13,19H,9-10,14-16H2,1-5H3,(H,28,29).
What are the key properties of 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid?
1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 391.56 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butyl-6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 158759025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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