tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate

C14H28BrNO5 — CID 165489237

IUPACtert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
SMILESCOCC(COC)OC(C)(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-11(7-18-5)8-19-6/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeySHEQBCFXYCKZQM-UHFFFAOYSA-N
MW370.28 g/mol
LogP2.34
Rot. Bonds9

About tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate

tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate (PubChem CID 165489237) has the molecular formula C14H28BrNO5 and a molecular weight of 370.28 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
PubChem CID165489237
Molecular FormulaC14H28BrNO5
Molecular Weight370.28 g/mol
Exact Mass369.12
IUPAC Nametert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
SMILESCOCC(COC)OC(C)(CBr)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-11(7-18-5)8-19-6/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeySHEQBCFXYCKZQM-UHFFFAOYSA-N
XLogP2.34
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-[2-(2,3-dimethoxypropoxy)-3-iodo-2-methylpropyl]carbamate
CID 165489670
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 147498058
tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
tert-butyl N-[3-methoxy-2-(methylcarbamoylamino)propyl]carbamate
CID 58758815
tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
CID 106508788
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate (CID 165489237) is tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate is COCC(COC)OC(C)(CBr)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate?
The InChIKey is SHEQBCFXYCKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO5/c1-13(2,3)21-12(17)16-10-14(4,9-15)20-11(7-18-5)8-19-6/h11H,7-10H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate?
tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate has a molecular weight of 370.28 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate is sourced from PubChem (CID 165489237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).