[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

C12H12BrN3O4 — CID 18122625

IUPAC[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cc(Br)c[nH]2)no1
InChIInChI=1S/C12H12BrN3O4/c1-6-3-10(16-20-6)15-11(17)7(2)19-12(18)9-4-8(13)5-14-9/h3-5,7,14H,1-2H3,(H,15,16,17)
InChIKeyXYRAADOKBXOILA-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.26
Rot. Bonds4

About [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18122625) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18122625
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCc1cc(NC(=O)C(C)OC(=O)c2cc(Br)c[nH]2)no1
InChIInChI=1S/C12H12BrN3O4/c1-6-3-10(16-20-6)15-11(17)7(2)19-12(18)9-4-8(13)5-14-9/h3-5,7,14H,1-2H3,(H,15,16,17)
InChIKeyXYRAADOKBXOILA-UHFFFAOYSA-N
XLogP2.26
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386445
bis[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 27380722
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 41013626
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 26012027
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483020
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 41323395
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40671362
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3H-benzo[e]indole-2-carboxylate
CID 71898497
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 40674484
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959161
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382298
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 17483961

Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18122625) is [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is Cc1cc(NC(=O)C(C)OC(=O)c2cc(Br)c[nH]2)no1.
What is the InChIKey of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is XYRAADOKBXOILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-6-3-10(16-20-6)15-11(17)7(2)19-12(18)9-4-8(13)5-14-9/h3-5,7,14H,1-2H3,(H,15,16,17).
What are the key properties of [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 342.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18122625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).