tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H23BrFNO4 — CID 58688345

IUPACtert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFNO4/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)10-11-9-12(19)7-8-13(11)18/h7-9H,10H2,1-6H3
InChIKeyXYSBYWCWEOZLHO-UHFFFAOYSA-N
MW404.28 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58688345) has the molecular formula C17H23BrFNO4 and a molecular weight of 404.28 g/mol. Its IUPAC name is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58688345
Molecular FormulaC17H23BrFNO4
Molecular Weight404.28 g/mol
Exact Mass403.08
IUPAC Nametert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrFNO4/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)10-11-9-12(19)7-8-13(11)18/h7-9H,10H2,1-6H3
InChIKeyXYSBYWCWEOZLHO-UHFFFAOYSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
tert-butyl N-((5-bromo-2-fluorophenyl)methyl)carbamate
CID 22337036
tert-Butyl 2-bromobenzyl(methyl)carbamate
CID 63789726
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047
Tert-butyl 4-bromo-2-fluorobenzylcarbamate
CID 53432589
tert-Butyl (4-bromo-2,6-difluorobenzyl)carbamate
CID 124124348
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58688345) is tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(F)ccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XYSBYWCWEOZLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO4/c1-16(2,3)23-14(21)20(15(22)24-17(4,5)6)10-11-9-12(19)7-8-13(11)18/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 404.28 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-bromo-5-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58688345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).