tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate

C17H25BrFNO3 — CID 118429906

IUPACtert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-11(2)8-13(20-16(21)23-17(3,4)5)10-22-15-7-6-12(18)9-14(15)19/h6-7,9,11,13H,8,10H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyGSZCSGUJQXIZKX-ZDUSSCGKSA-N
MW390.29 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate (PubChem CID 118429906) has the molecular formula C17H25BrFNO3 and a molecular weight of 390.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate
PubChem CID118429906
Molecular FormulaC17H25BrFNO3
Molecular Weight390.29 g/mol
Exact Mass389.10
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrFNO3/c1-11(2)8-13(20-16(21)23-17(3,4)5)10-22-15-7-6-12(18)9-14(15)19/h6-7,9,11,13H,8,10H2,1-5H3,(H,20,21)/t13-/m0/s1
InChIKeyGSZCSGUJQXIZKX-ZDUSSCGKSA-N
XLogP4.91
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate with MolForge

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Related Compounds

US10544120, Example 310
CID 145743319
US10544120, Example 506
CID 145743356
(S)—N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-methylphenyl)pyridin-2-yl)acetamide
CID 118429707
(S)—N-(4-(4-((2-amino-4-methylpentyl)oxy)-3-chlorophenyl)pyridin-2-yl)acetamide
CID 118429708
US10544120, Example 15
CID 118429727
US10544120, Example 367
CID 145743380
tert-butyl N-[(2S)-1-(6-bromo-2,3-difluorophenoxy)propan-2-yl]carbamate
CID 139200923
2-(4-bromophenoxy)-N-(butan-2-yl)acetamide
CID 2936151
tert-Butyl (R)-(1-(4-bromophenoxy)propan-2-yl)carbamate
CID 59590125
2-(4-bromo-2-fluorophenoxy)-N-(propan-2-yl)acetamide
CID 16384229
(2-(4-Fluorophenoxy)-ethyl)-carbamic acid tert-butyl ester
CID 23134036
1-Bromo-4-[1-(tert-butoxycarbonyl)-2-pyrrolidinyl]methoxy-3-fluorobenzene
CID 23511931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate (CID 118429906) is tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](COc1ccc(Br)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate?
The InChIKey is GSZCSGUJQXIZKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25BrFNO3/c1-11(2)8-13(20-16(21)23-17(3,4)5)10-22-15-7-6-12(18)9-14(15)19/h6-7,9,11,13H,8,10H2,1-5H3,(H,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate has a molecular weight of 390.29 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-bromo-2-fluorophenoxy)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).