tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate

C13H26BrNO3 — CID 114772777

IUPACtert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
SMILESCC(C)COC(C)(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26BrNO3/c1-10(2)7-17-13(6,8-14)9-15-11(16)18-12(3,4)5/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyPREQWQVICLNUTE-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate

tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate (PubChem CID 114772777) has the molecular formula C13H26BrNO3 and a molecular weight of 324.26 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
PubChem CID114772777
Molecular FormulaC13H26BrNO3
Molecular Weight324.26 g/mol
Exact Mass323.11
IUPAC Nametert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
SMILESCC(C)COC(C)(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H26BrNO3/c1-10(2)7-17-13(6,8-14)9-15-11(16)18-12(3,4)5/h10H,7-9H2,1-6H3,(H,15,16)
InChIKeyPREQWQVICLNUTE-UHFFFAOYSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
CID 165489237
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
tert-butyl N-[3-bromo-2-[(2-tert-butylcyclopropyl)methoxy]-2-methylpropyl]carbamate
CID 165489760
tert-butyl N-(bromomethyl)carbamate
CID 20614913
2-[[2-methyl-2-(2-methylpropoxy)propyl]carbamoyloxy]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 131998982
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495
tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
CID 104969698
tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
CID 165489441
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
2,3-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 106488784
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 147498058

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate (CID 114772777) is tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate is CC(C)COC(C)(CBr)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate?
The InChIKey is PREQWQVICLNUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO3/c1-10(2)7-17-13(6,8-14)9-15-11(16)18-12(3,4)5/h10H,7-9H2,1-6H3,(H,15,16).
What are the key properties of tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate?
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate has a molecular weight of 324.26 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate is sourced from PubChem (CID 114772777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).