4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

C12H15BrN2O4 — CID 66223097

IUPAC4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-15-4-7(13)3-10(15)11(16)14-9-6-19-5-8(9)12(17)18/h3-4,8-9H,2,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFZBVEOQYGYHPKO-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.10
Rot. Bonds4

About 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 66223097) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID66223097
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-2-15-4-7(13)3-10(15)11(16)14-9-6-19-5-8(9)12(17)18/h3-4,8-9H,2,5-6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFZBVEOQYGYHPKO-UHFFFAOYSA-N
XLogP1.10
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-ethyl-N-(2-methylcyclopentyl)pyrrole-2-carboxamide
CID 63281523
4-bromo-N-(2-tert-butylcyclohexyl)-1-ethylpyrrole-2-carboxamide
CID 63525805
4-bromo-1-ethyl-N-(2-ethylcyclohexyl)pyrrole-2-carboxamide
CID 55222795
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64814721
4-bromo-1-ethyl-N-(4-methylcyclohexyl)pyrrole-2-carboxamide
CID 43640965
4-bromo-N-cyclobutyl-1-ethylpyrrole-2-carboxamide
CID 55211463
4-[(3-bromobenzoyl)amino]oxolane-3-carboxylic acid
CID 66223965
4-bromo-1-ethyl-N-(2,2,3,3-tetramethylcyclopropyl)pyrrole-2-carboxamide
CID 79350450
4-bromo-N-(2-methylcyclopropyl)-1-propylpyrrole-2-carboxamide
CID 62408221
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 60955841
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-[(5-bromo-2-hydroxybenzoyl)amino]oxolane-3-carboxylic acid
CID 107729418

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (CID 66223097) is 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is CCn1cc(Br)cc1C(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is FZBVEOQYGYHPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-2-15-4-7(13)3-10(15)11(16)14-9-6-19-5-8(9)12(17)18/h3-4,8-9H,2,5-6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 331.17 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66223097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).