tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate

C23H30FNO3 — CID 57295535

IUPACtert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate
SMILESCON(CC(Cc1ccccc1F)c1c(C)cccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30FNO3/c1-16-10-9-11-17(2)21(16)19(14-18-12-7-8-13-20(18)24)15-25(27-6)22(26)28-23(3,4)5/h7-13,19H,14-15H2,1-6H3
InChIKeyAJBKZXJBGYZCKN-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.57
Rot. Bonds6

About tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate

tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate (PubChem CID 57295535) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate
PubChem CID57295535
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate
SMILESCON(CC(Cc1ccccc1F)c1c(C)cccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H30FNO3/c1-16-10-9-11-17(2)21(16)19(14-18-12-7-8-13-20(18)24)15-25(27-6)22(26)28-23(3,4)5/h7-13,19H,14-15H2,1-6H3
InChIKeyAJBKZXJBGYZCKN-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate (CID 57295535) is tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate is CON(CC(Cc1ccccc1F)c1c(C)cccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate?
The InChIKey is AJBKZXJBGYZCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-16-10-9-11-17(2)21(16)19(14-18-12-7-8-13-20(18)24)15-25(27-6)22(26)28-23(3,4)5/h7-13,19H,14-15H2,1-6H3.
What are the key properties of tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate?
tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate has a molecular weight of 387.50 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)propyl]-N-methoxycarbamate is sourced from PubChem (CID 57295535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).