tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate

C10H13BrN2O3 — CID 102470068

IUPACtert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C10H13BrN2O3/c1-10(2,3)16-9(15)13-8(14)7-4-6(11)5-12-7/h4-5,12H,1-3H3,(H,13,14,15)
InChIKeyJCDIDPYTCNHMJH-UHFFFAOYSA-N
MW289.13 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate

tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate (PubChem CID 102470068) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
PubChem CID102470068
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Nametert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C10H13BrN2O3/c1-10(2,3)16-9(15)13-8(14)7-4-6(11)5-12-7/h4-5,12H,1-3H3,(H,13,14,15)
InChIKeyJCDIDPYTCNHMJH-UHFFFAOYSA-N
XLogP2.44
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
CID 9256746
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
4-bromo-N-(2-chloroacetyl)-1H-pyrrole-2-carboxamide
CID 28893206
methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
CID 43623906
tert-butyl N-[[3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55850427
4-bromo-N-(2,3-dihydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 66171291
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1H-pyrrole-2-carboxamide
CID 103825097
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524049
4-bromo-N-(2,6-diethylphenyl)-1H-pyrrole-2-carboxamide
CID 43410595
4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide
CID 60717492
4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 47116125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate (CID 102470068) is tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate is CC(C)(C)OC(=O)NC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate?
The InChIKey is JCDIDPYTCNHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-10(2,3)16-9(15)13-8(14)7-4-6(11)5-12-7/h4-5,12H,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate?
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate has a molecular weight of 289.13 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate is sourced from PubChem (CID 102470068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).