tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate

C14H21BrN4O4 — CID 9256746

IUPACtert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H21BrN4O4/c1-14(2,3)23-13(22)16-6-4-5-11(20)18-19-12(21)10-7-9(15)8-17-10/h7-8,17H,4-6H2,1-3H3,(H,16,22)(H,18,20)(H,19,21)
InChIKeyYIFQMRCUEICXPV-UHFFFAOYSA-N
MW389.25 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate

tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate (PubChem CID 9256746) has the molecular formula C14H21BrN4O4 and a molecular weight of 389.25 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
PubChem CID9256746
Molecular FormulaC14H21BrN4O4
Molecular Weight389.25 g/mol
Exact Mass388.07
IUPAC Nametert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C14H21BrN4O4/c1-14(2,3)23-13(22)16-6-4-5-11(20)18-19-12(21)10-7-9(15)8-17-10/h7-8,17H,4-6H2,1-3H3,(H,16,22)(H,18,20)(H,19,21)
InChIKeyYIFQMRCUEICXPV-UHFFFAOYSA-N
XLogP1.84
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
4-bromo-N'-(3-methylbutanoyl)-1H-pyrrole-2-carbohydrazide
CID 18121265
4-bromo-N'-[4-(3-bromophenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 31598036
4-bromo-N'-[3-(4-fluorophenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256765
4-bromo-N-[3-(methylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47356127
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate (CID 9256746) is tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
The InChIKey is YIFQMRCUEICXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O4/c1-14(2,3)23-13(22)16-6-4-5-11(20)18-19-12(21)10-7-9(15)8-17-10/h7-8,17H,4-6H2,1-3H3,(H,16,22)(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate has a molecular weight of 389.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-4-oxobutyl]carbamate is sourced from PubChem (CID 9256746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).