[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C12H16BrNO4 — CID 2122730

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-8(2)5-6-14-11(15)7-17-12(16)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyYHONCGVMFCLJNZ-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.36
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2122730) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2122730
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H16BrNO4/c1-8(2)5-6-14-11(15)7-17-12(16)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKeyYHONCGVMFCLJNZ-UHFFFAOYSA-N
XLogP2.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2122730) is [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is CC(C)CCNC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is YHONCGVMFCLJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-8(2)5-6-14-11(15)7-17-12(16)9-3-4-10(13)18-9/h3-4,8H,5-7H2,1-2H3,(H,14,15).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 318.17 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2122730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).