2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate

C11H16BrN3O3 — CID 83203517

IUPAC2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
SMILESCC(C)n1cc(Br)cc1C(=O)NCCOC(N)=O
InChIInChI=1S/C11H16BrN3O3/c1-7(2)15-6-8(12)5-9(15)10(16)14-3-4-18-11(13)17/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyYTJRLRNFMIXIBE-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.66
Rot. Bonds5

About 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate (PubChem CID 83203517) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
PubChem CID83203517
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
SMILESCC(C)n1cc(Br)cc1C(=O)NCCOC(N)=O
InChIInChI=1S/C11H16BrN3O3/c1-7(2)15-6-8(12)5-9(15)10(16)14-3-4-18-11(13)17/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyYTJRLRNFMIXIBE-UHFFFAOYSA-N
XLogP1.66
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-N-(2-butoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61175688
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 113244818
4-bromo-1-propan-2-yl-N-(3-propoxypropyl)pyrrole-2-carboxamide
CID 82943572
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 78885111
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate?
The IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate (CID 83203517) is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate is CC(C)n1cc(Br)cc1C(=O)NCCOC(N)=O.
What is the InChIKey of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate?
The InChIKey is YTJRLRNFMIXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-7(2)15-6-8(12)5-9(15)10(16)14-3-4-18-11(13)17/h5-7H,3-4H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate?
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate has a molecular weight of 318.17 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate is sourced from PubChem (CID 83203517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).