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

C17H25BrClNO3 — CID 118429708

IUPACtert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrClNO3/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
InChIKeyYNPPHGUKSUNNMF-ZDUSSCGKSA-N
MW406.75 g/mol
LogP5.42
Rot. Bonds6

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

tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate (PubChem CID 118429708) has the molecular formula C17H25BrClNO3 and a molecular weight of 406.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate
PubChem CID118429708
Molecular FormulaC17H25BrClNO3
Molecular Weight406.75 g/mol
Exact Mass405.07
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrClNO3/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
InChIKeyYNPPHGUKSUNNMF-ZDUSSCGKSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-cyclohexylacetamide
CID 885937
2-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)acetamide
CID 2906779
US10351563, Example 1
CID 118429906
US10155760, Example 29
CID 118429736
2-(4-bromo-2-chlorophenoxy)-N-ethylacetamide
CID 965234
Cambridge id 6633569
CID 1347804
2-(4-bromo-2-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide
CID 2226796
2-(4-bromo-2-chlorophenoxy)-N-(2-methoxyethyl)acetamide
CID 2230540
2-(4-bromo-2-chlorophenoxy)-N-isopropylacetamide
CID 885552
Cambridge id 6636389
CID 885870
2-(4-bromo-2-chlorophenoxy)-N-cyclopentylacetamide
CID 885883
Cambridge id 7013632
CID 2299634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate (CID 118429708) is tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](COc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate?
The InChIKey is YNPPHGUKSUNNMF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25BrClNO3/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-chlorophenoxy)-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-2-chlorophenoxy)-4-methylpentan-2-yl]carbamate has a molecular weight of 406.75 g/mol, XLogP of 5.42, 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-chlorophenoxy)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).