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

C19H27BrN2O3 — CID 147484149

IUPACtert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O3/c1-13(2)10-19(6,22-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-21/h7-9,13H,10,12H2,1-6H3,(H,22,23)
InChIKeyFEFYIRXZOKLABI-UHFFFAOYSA-N
MW411.34 g/mol
LogP5.03
Rot. Bonds6

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

tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate (PubChem CID 147484149) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
PubChem CID147484149
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Nametert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
SMILESCC(C)CC(C)(COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN2O3/c1-13(2)10-19(6,22-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-21/h7-9,13H,10,12H2,1-6H3,(H,22,23)
InChIKeyFEFYIRXZOKLABI-UHFFFAOYSA-N
XLogP5.03
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl N-[(2S)-1-(4-bromo-2-formylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 129292450
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958446
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
tert-butyl N-[1-[(5-bromo-3-methyl-2-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 123323558
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 154466778
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate (CID 147484149) is tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate is CC(C)CC(C)(COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
The InChIKey is FEFYIRXZOKLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-13(2)10-19(6,22-17(23)25-18(3,4)5)12-24-16-8-7-15(20)9-14(16)11-21/h7-9,13H,10,12H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate?
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate has a molecular weight of 411.34 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate is sourced from PubChem (CID 147484149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).