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

C23H30FNO3 — CID 18434995

IUPACtert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate
SMILESCc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1ccccc1F
InChIInChI=1S/C23H30FNO3/c1-16-9-8-10-17(2)21(16)19(13-25-22(26)28-23(3,4)5)15-27-14-18-11-6-7-12-20(18)24/h6-12,19H,13-15H2,1-5H3,(H,25,26)
InChIKeyVGYUHIYPGWROBJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP5.27
Rot. Bonds7

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

tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate (PubChem CID 18434995) 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)methoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate
PubChem CID18434995
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate
SMILESCc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1ccccc1F
InChIInChI=1S/C23H30FNO3/c1-16-9-8-10-17(2)21(16)19(13-25-22(26)28-23(3,4)5)15-27-14-18-11-6-7-12-20(18)24/h6-12,19H,13-15H2,1-5H3,(H,25,26)
InChIKeyVGYUHIYPGWROBJ-UHFFFAOYSA-N
XLogP5.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate (CID 18434995) is tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate is Cc1cccc(C)c1C(CNC(=O)OC(C)(C)C)COCc1ccccc1F.
What is the InChIKey of tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate?
The InChIKey is VGYUHIYPGWROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-16-9-8-10-17(2)21(16)19(13-25-22(26)28-23(3,4)5)15-27-14-18-11-6-7-12-20(18)24/h6-12,19H,13-15H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate?
tert-butyl N-[2-(2,6-dimethylphenyl)-3-[(2-fluorophenyl)methoxy]propyl]carbamate has a molecular weight of 387.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 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)methoxy]propyl]carbamate is sourced from PubChem (CID 18434995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).