tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate

C19H28BrNO4 — CID 129292450

IUPACtert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(Br)cc1C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO4/c1-13(2)10-19(6,21-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-22/h7-9,11,13H,10,12H2,1-6H3,(H,21,23)/t19-/m0/s1
InChIKeyKHIQCXVMQUOFCT-IBGZPJMESA-N
MW414.34 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 129292450) has the molecular formula C19H28BrNO4 and a molecular weight of 414.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
PubChem CID129292450
Molecular FormulaC19H28BrNO4
Molecular Weight414.34 g/mol
Exact Mass413.12
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)C[C@@](C)(COc1ccc(Br)cc1C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrNO4/c1-13(2)10-19(6,21-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-22/h7-9,11,13H,10,12H2,1-6H3,(H,21,23)/t19-/m0/s1
InChIKeyKHIQCXVMQUOFCT-IBGZPJMESA-N
XLogP4.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
5-bromo-2-(2-hydroxy-2,3-dimethylbutoxy)benzaldehyde
CID 114493960
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
2-(4-bromo-2-formylphenoxy)-N-(tert-butylcarbamoyl)acetamide
CID 7819916
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]-N-methylcarbamate
CID 86627416
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
tert-butyl N-[(2S)-1-hydroxy-2,4-dimethylpentan-2-yl]carbamate
CID 153040099
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
2-(4-bromo-2-formylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 28834277

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate (CID 129292450) is tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate is CC(C)C[C@@](C)(COc1ccc(Br)cc1C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is KHIQCXVMQUOFCT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28BrNO4/c1-13(2)10-19(6,21-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-22/h7-9,11,13H,10,12H2,1-6H3,(H,21,23)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 414.34 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 129292450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).