2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid

C10H13BrN2O4 — CID 63929907

IUPAC2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NOCC(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-6(2)13-4-7(11)3-8(13)10(16)12-17-5-9(14)15/h3-4,6H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyPLOHPLLPAYFALT-UHFFFAOYSA-N
MW305.13 g/mol
LogP1.58
Rot. Bonds5

About 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid

2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid (PubChem CID 63929907) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
PubChem CID63929907
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
SMILESCC(C)n1cc(Br)cc1C(=O)NOCC(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-6(2)13-4-7(11)3-8(13)10(16)12-17-5-9(14)15/h3-4,6H,5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyPLOHPLLPAYFALT-UHFFFAOYSA-N
XLogP1.58
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrole-2-carboxamide
CID 103868655
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 64670742
2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
CID 119224858
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
4-bromo-N-(3,5-dichlorophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640867
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid?
The IUPAC name of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid (CID 63929907) is 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid.
What is the SMILES notation for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid?
The canonical SMILES for 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid is CC(C)n1cc(Br)cc1C(=O)NOCC(=O)O.
What is the InChIKey of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid?
The InChIKey is PLOHPLLPAYFALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-6(2)13-4-7(11)3-8(13)10(16)12-17-5-9(14)15/h3-4,6H,5H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid?
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid has a molecular weight of 305.13 g/mol, XLogP of 1.58, 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]oxyacetic acid is sourced from PubChem (CID 63929907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).