tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate

C15H18BrF2NO5 — CID 140841206

IUPACtert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrF2NO5/c1-14(2,3)24-13(21)19(4)7-9(20)11-8(16)5-6-10-12(11)23-15(17,18)22-10/h5-6,9,20H,7H2,1-4H3
InChIKeyNVGUGRCNQFXARJ-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.67
Rot. Bonds3

About tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate

tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 140841206) has the molecular formula C15H18BrF2NO5 and a molecular weight of 410.21 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
PubChem CID140841206
Molecular FormulaC15H18BrF2NO5
Molecular Weight410.21 g/mol
Exact Mass409.03
IUPAC Nametert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18BrF2NO5/c1-14(2,3)24-13(21)19(4)7-9(20)11-8(16)5-6-10-12(11)23-15(17,18)22-10/h5-6,9,20H,7H2,1-4H3
InChIKeyNVGUGRCNQFXARJ-UHFFFAOYSA-N
XLogP3.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate (CID 140841206) is tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate is CN(CC(O)c1c(Br)ccc2c1OC(F)(F)O2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is NVGUGRCNQFXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO5/c1-14(2,3)24-13(21)19(4)7-9(20)11-8(16)5-6-10-12(11)23-15(17,18)22-10/h5-6,9,20H,7H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 410.21 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2,2-difluoro-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 140841206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).