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

C18H25BrN2O3 — CID 118429727

IUPACtert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrN2O3/c1-12(2)8-15(21-17(22)24-18(3,4)5)11-23-16-7-6-14(19)9-13(16)10-20/h6-7,9,12,15H,8,11H2,1-5H3,(H,21,22)/t15-/m0/s1
InChIKeyWQGSKQMHRYFWGH-HNNXBMFYSA-N
MW397.31 g/mol
LogP4.64
Rot. Bonds6

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

tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate (PubChem CID 118429727) has the molecular formula C18H25BrN2O3 and a molecular weight of 397.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate
PubChem CID118429727
Molecular FormulaC18H25BrN2O3
Molecular Weight397.31 g/mol
Exact Mass396.10
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate
SMILESCC(C)C[C@@H](COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25BrN2O3/c1-12(2)8-15(21-17(22)24-18(3,4)5)11-23-16-7-6-14(19)9-13(16)10-20/h6-7,9,12,15H,8,11H2,1-5H3,(H,21,22)/t15-/m0/s1
InChIKeyWQGSKQMHRYFWGH-HNNXBMFYSA-N
XLogP4.64
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate (CID 118429727) is tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate is CC(C)C[C@@H](COc1ccc(Br)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate?
The InChIKey is WQGSKQMHRYFWGH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25BrN2O3/c1-12(2)8-15(21-17(22)24-18(3,4)5)11-23-16-7-6-14(19)9-13(16)10-20/h6-7,9,12,15H,8,11H2,1-5H3,(H,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-4-methylpentan-2-yl]carbamate has a molecular weight of 397.31 g/mol, XLogP of 4.64, 6 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-cyanophenoxy)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).