tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate

C20H31BrN2O6 — CID 170106812

IUPACtert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Br)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H31BrN2O6/c1-19(2,3)28-17(24)22-9-11-26-15-8-7-14(21)13-16(15)27-12-10-23-18(25)29-20(4,5)6/h7-8,13H,9-12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyFNLTUDCNRMBONN-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate (PubChem CID 170106812) has the molecular formula C20H31BrN2O6 and a molecular weight of 475.38 g/mol. Its IUPAC name is tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
PubChem CID170106812
Molecular FormulaC20H31BrN2O6
Molecular Weight475.38 g/mol
Exact Mass474.14
IUPAC Nametert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(Br)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H31BrN2O6/c1-19(2,3)28-17(24)22-9-11-26-15-8-7-14(21)13-16(15)27-12-10-23-18(25)29-20(4,5)6/h7-8,13H,9-12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyFNLTUDCNRMBONN-UHFFFAOYSA-N
XLogP4.26
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
CID 66552517
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
tert-butyl N-[2-[(2,6-dimethyl-3-pyridinyl)oxy]ethyl]carbamate;ethane
CID 142077539
tert-butyl N-[2-(2-bromo-3-formylphenoxy)ethyl]carbamate
CID 156905544
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate (CID 170106812) is tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(Br)cc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate?
The InChIKey is FNLTUDCNRMBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O6/c1-19(2,3)28-17(24)22-9-11-26-15-8-7-14(21)13-16(15)27-12-10-23-18(25)29-20(4,5)6/h7-8,13H,9-12H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate has a molecular weight of 475.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate is sourced from PubChem (CID 170106812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).