tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate

C19H22FNO3 — CID 87272046

IUPACtert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)21(13-15-9-11-17(20)12-10-15)23-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyXSIMBEZVVONHBQ-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate

tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate (PubChem CID 87272046) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate
PubChem CID87272046
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Nametert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)21(13-15-9-11-17(20)12-10-15)23-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyXSIMBEZVVONHBQ-UHFFFAOYSA-N
XLogP4.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.69
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-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate (CID 87272046) is tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate?
The InChIKey is XSIMBEZVVONHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-19(2,3)24-18(22)21(13-15-9-11-17(20)12-10-15)23-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate?
tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate has a molecular weight of 331.39 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-fluorophenyl)methyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 87272046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).