methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate

C15H14BrNO4 — CID 139762771

IUPACmethyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(Br)o1)NC(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO4/c1-20-15(19)12(9-11-7-8-13(16)21-11)17-14(18)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H,17,18)
InChIKeyDXQPSLIBMLAHSK-UHFFFAOYSA-N
MW352.18 g/mol
LogP2.56
Rot. Bonds5

About methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate

methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate (PubChem CID 139762771) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate
PubChem CID139762771
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Namemethyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(Br)o1)NC(=O)c1ccccc1
InChIInChI=1S/C15H14BrNO4/c1-20-15(19)12(9-11-7-8-13(16)21-11)17-14(18)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H,17,18)
InChIKeyDXQPSLIBMLAHSK-UHFFFAOYSA-N
XLogP2.56
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-benzamido-3-(furan-2-yl)propanoate
CID 14460596
methyl (2S)-2-benzamido-3-(2,6-dibromophenyl)propanoate
CID 162524147
methyl (2S)-3-(5-bromofuran-2-yl)-2-[(2-oxo-2-phenylmethoxyethyl)amino]propanoate
CID 142141670
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl 2-benzamido-3-(5-methylthiophen-2-yl)propanoate
CID 139762755
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2S)-2-benzamido-3-(2-benzoylpyrimidin-4-yl)propanoate
CID 10715364
methyl (2R)-2-benzamido-3-(1,3-dihydro-2-benzofuran-5-yl)propanoate
CID 155247481

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate?
The IUPAC name of methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate (CID 139762771) is methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate.
What is the SMILES notation for methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate?
The canonical SMILES for methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate is COC(=O)C(Cc1ccc(Br)o1)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate?
The InChIKey is DXQPSLIBMLAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-20-15(19)12(9-11-7-8-13(16)21-11)17-14(18)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate?
methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate has a molecular weight of 352.18 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-3-(5-bromofuran-2-yl)propanoate is sourced from PubChem (CID 139762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).