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

C15H20BrNO5 — CID 140841215

IUPACtert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1c(Br)ccc2c1OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17(4)7-10(18)12-9(16)5-6-11-13(12)21-8-20-11/h5-6,10,18H,7-8H2,1-4H3
InChIKeyNIDCBLQOMCWYFL-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.08
Rot. Bonds3

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

tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate (PubChem CID 140841215) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
PubChem CID140841215
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Nametert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate
SMILESCN(CC(O)c1c(Br)ccc2c1OCO2)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17(4)7-10(18)12-9(16)5-6-11-13(12)21-8-20-11/h5-6,10,18H,7-8H2,1-4H3
InChIKeyNIDCBLQOMCWYFL-UHFFFAOYSA-N
XLogP3.08
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
CID 140841204
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
tert-butyl N-[2-(4-bromophenyl)-2-(4-methylphenyl)ethyl]-N-methylcarbamate
CID 143373859
tert-butyl N-(6-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)carbamate
CID 178072489
tert-butyl N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-N-(2-methylprop-2-enyl)carbamate
CID 102404976
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate (CID 140841215) is tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate is CN(CC(O)c1c(Br)ccc2c1OCO2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
The InChIKey is NIDCBLQOMCWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(19)17(4)7-10(18)12-9(16)5-6-11-13(12)21-8-20-11/h5-6,10,18H,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate?
tert-butyl N-[2-(5-bromo-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate has a molecular weight of 374.23 g/mol, XLogP of 3.08, 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-1,3-benzodioxol-4-yl)-2-hydroxyethyl]-N-methylcarbamate is sourced from PubChem (CID 140841215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).