tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate

C15H19BrFNO3 — CID 138986267

IUPACtert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1Br)C1COC1
InChIInChI=1S/C15H19BrFNO3/c1-15(2,3)21-14(19)18(12-8-20-9-12)7-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3
InChIKeyOIUHOKGNOVRDRA-UHFFFAOYSA-N
MW360.22 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate

tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate (PubChem CID 138986267) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
PubChem CID138986267
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Nametert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(F)cc1Br)C1COC1
InChIInChI=1S/C15H19BrFNO3/c1-15(2,3)21-14(19)18(12-8-20-9-12)7-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3
InChIKeyOIUHOKGNOVRDRA-UHFFFAOYSA-N
XLogP3.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
CID 165413612
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]-N-(oxan-4-yl)carbamate
CID 176514409
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate (CID 138986267) is tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(F)cc1Br)C1COC1.
What is the InChIKey of tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate?
The InChIKey is OIUHOKGNOVRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-15(2,3)21-14(19)18(12-8-20-9-12)7-10-4-5-11(17)6-13(10)16/h4-6,12H,7-9H2,1-3H3.
What are the key properties of tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate?
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate has a molecular weight of 360.22 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate is sourced from PubChem (CID 138986267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).