ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate

C12H16BrN3O4 — CID 108873084

IUPACethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccc(Br)o2)CC1
InChIInChI=1S/C12H16BrN3O4/c1-2-19-12(18)16-7-5-15(6-8-16)11(17)14-10-4-3-9(13)20-10/h3-4H,2,5-8H2,1H3,(H,14,17)
InChIKeyXLGUNFJQKSNPAT-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.35
Rot. Bonds2

About ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate

ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate (PubChem CID 108873084) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate
PubChem CID108873084
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Nameethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2ccc(Br)o2)CC1
InChIInChI=1S/C12H16BrN3O4/c1-2-19-12(18)16-7-5-15(6-8-16)11(17)14-10-4-3-9(13)20-10/h3-4H,2,5-8H2,1H3,(H,14,17)
InChIKeyXLGUNFJQKSNPAT-UHFFFAOYSA-N
XLogP2.35
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 4616185
ethyl 4-[(1-methylpyrazol-3-yl)carbamoyl]piperazine-1-carboxylate
CID 60617047
ethyl 4-(benzhydrylcarbamoyl)piperazine-1-carboxylate
CID 108867581
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
3-(5-bromofuran-2-yl)-1,1-diethylurea
CID 108872969
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
ethyl 4-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 118792659
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate (CID 108873084) is ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2ccc(Br)o2)CC1.
What is the InChIKey of ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is XLGUNFJQKSNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-2-19-12(18)16-7-5-15(6-8-16)11(17)14-10-4-3-9(13)20-10/h3-4H,2,5-8H2,1H3,(H,14,17).
What are the key properties of ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate?
ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 346.18 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromofuran-2-yl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108873084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).