tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate

C15H20BrNO4 — CID 129130083

IUPACtert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c2c1OCCO2
InChIInChI=1S/C15H20BrNO4/c1-9(17-14(18)21-15(2,3)4)10-5-6-11(16)13-12(10)19-7-8-20-13/h5-6,9H,7-8H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyKMXZYADWKWHXLN-VIFPVBQESA-N
MW358.23 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate (PubChem CID 129130083) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
PubChem CID129130083
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nametert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c2c1OCCO2
InChIInChI=1S/C15H20BrNO4/c1-9(17-14(18)21-15(2,3)4)10-5-6-11(16)13-12(10)19-7-8-20-13/h5-6,9H,7-8H2,1-4H3,(H,17,18)/t9-/m0/s1
InChIKeyKMXZYADWKWHXLN-VIFPVBQESA-N
XLogP3.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate
CID 118337824
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382
tert-butyl N-[1-(2-bromo-4-methylsulfinylphenyl)ethyl]carbamate
CID 178013912
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-(7-bromo-1,3-benzodioxol-4-yl)carbamate
CID 166541090
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate (CID 129130083) is tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)c2c1OCCO2.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate?
The InChIKey is KMXZYADWKWHXLN-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(17-14(18)21-15(2,3)4)10-5-6-11(16)13-12(10)19-7-8-20-13/h5-6,9H,7-8H2,1-4H3,(H,17,18)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate has a molecular weight of 358.23 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)ethyl]carbamate is sourced from PubChem (CID 129130083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).