methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate

C11H17BrN2O2 — CID 142694488

IUPACmethyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(Cc1c[nH]c(Br)c1)C(C)(C)C
InChIInChI=1S/C11H17BrN2O2/c1-11(2,3)14(10(15)16-4)7-8-5-9(12)13-6-8/h5-6,13H,7H2,1-4H3
InChIKeyODKNQXAWKGGGME-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.14
Rot. Bonds2

About methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate

methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate (PubChem CID 142694488) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate
PubChem CID142694488
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Namemethyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(Cc1c[nH]c(Br)c1)C(C)(C)C
InChIInChI=1S/C11H17BrN2O2/c1-11(2,3)14(10(15)16-4)7-8-5-9(12)13-6-8/h5-6,13H,7H2,1-4H3
InChIKeyODKNQXAWKGGGME-UHFFFAOYSA-N
XLogP3.14
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
methyl N-(2-bromoethyl)-N-tert-butylcarbamate
CID 57482630
methyl N-(azetidin-3-ylmethyl)-N-tert-butylcarbamate
CID 145349487
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
methyl N-tert-butyl-N-[2-(tert-butylamino)ethyl]carbamate
CID 142741327
[4-(2-bromoethyl)-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175473757
methyl 2-(5-tert-butyl-1H-pyrrol-3-yl)acetate
CID 139497481
4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylic acid
CID 66955018
[4-(bromomethyl)-6-methyl-2-pyridinyl] N-tert-butyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 175071081
methyl 4-[[but-3-yn-2-yl(methyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 119039800
1-benzofuran-7-yl N-benzyl-N-tert-butylcarbamate
CID 175480089
methyl 4-[(tert-butylamino)methyl]-1H-pyrrole-2-carboxylate
CID 115684738

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate?
The IUPAC name of methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate (CID 142694488) is methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate?
The canonical SMILES for methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate is COC(=O)N(Cc1c[nH]c(Br)c1)C(C)(C)C.
What is the InChIKey of methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate?
The InChIKey is ODKNQXAWKGGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-11(2,3)14(10(15)16-4)7-8-5-9(12)13-6-8/h5-6,13H,7H2,1-4H3.
What are the key properties of methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate?
methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate has a molecular weight of 289.17 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-bromo-1H-pyrrol-3-yl)methyl]-N-tert-butylcarbamate is sourced from PubChem (CID 142694488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).