methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate

C13H16BrNO4 — CID 43404147

IUPACmethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)/C=C/c1ccc(Br)o1)C(C)C
InChIInChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18-3)15-11(16)7-5-9-4-6-10(14)19-9/h4-8,12H,1-3H3,(H,15,16)/b7-5+
InChIKeyOJDAODCTDVFRKG-FNORWQNLSA-N
MW330.18 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate

methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate (PubChem CID 43404147) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
PubChem CID43404147
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)/C=C/c1ccc(Br)o1)C(C)C
InChIInChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18-3)15-11(16)7-5-9-4-6-10(14)19-9/h4-8,12H,1-3H3,(H,15,16)/b7-5+
InChIKeyOJDAODCTDVFRKG-FNORWQNLSA-N
XLogP2.37
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate (CID 43404147) is methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)/C=C/c1ccc(Br)o1)C(C)C.
What is the InChIKey of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate?
The InChIKey is OJDAODCTDVFRKG-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(2)12(13(17)18-3)15-11(16)7-5-9-4-6-10(14)19-9/h4-8,12H,1-3H3,(H,15,16)/b7-5+.
What are the key properties of methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate?
methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate has a molecular weight of 330.18 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43404147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).