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

C18H28BrNO3 — CID 118429707

IUPACtert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate
SMILESCc1cc(Br)ccc1OC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO3/c1-12(2)9-15(20-17(21)23-18(4,5)6)11-22-16-8-7-14(19)10-13(16)3/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,21)/t15-/m0/s1
InChIKeyIDNKBPGJDGKPCT-HNNXBMFYSA-N
MW386.33 g/mol
LogP5.08
Rot. Bonds6

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

tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate (PubChem CID 118429707) has the molecular formula C18H28BrNO3 and a molecular weight of 386.33 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate
PubChem CID118429707
Molecular FormulaC18H28BrNO3
Molecular Weight386.33 g/mol
Exact Mass385.13
IUPAC Nametert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate
SMILESCc1cc(Br)ccc1OC[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28BrNO3/c1-12(2)9-15(20-17(21)23-18(4,5)6)11-22-16-8-7-14(19)10-13(16)3/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,21)/t15-/m0/s1
InChIKeyIDNKBPGJDGKPCT-HNNXBMFYSA-N
XLogP5.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate (CID 118429707) is tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate is Cc1cc(Br)ccc1OC[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate?
The InChIKey is IDNKBPGJDGKPCT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28BrNO3/c1-12(2)9-15(20-17(21)23-18(4,5)6)11-22-16-8-7-14(19)10-13(16)3/h7-8,10,12,15H,9,11H2,1-6H3,(H,20,21)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-bromo-2-methylphenoxy)-4-methylpentan-2-yl]carbamate has a molecular weight of 386.33 g/mol, XLogP of 5.08, 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-methylphenoxy)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 118429707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).