methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate

C15H16BrNO3 — CID 114987217

IUPACmethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CN[C@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H16BrNO3/c1-10(11-3-5-13(16)6-4-11)17-8-14-7-12(9-20-14)15(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1
InChIKeyGURDCVIHJIWIOA-SNVBAGLBSA-N
MW338.20 g/mol
LogP3.68
Rot. Bonds5

About methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate

methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate (PubChem CID 114987217) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
PubChem CID114987217
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namemethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CN[C@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C15H16BrNO3/c1-10(11-3-5-13(16)6-4-11)17-8-14-7-12(9-20-14)15(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1
InChIKeyGURDCVIHJIWIOA-SNVBAGLBSA-N
XLogP3.68
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 104609167
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
methyl 5-ethylfuran-3-carboxylate
CID 23661323
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
methyl 5-[(1-methylsulfanylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586610
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate (CID 114987217) is methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate is COC(=O)c1coc(CN[C@H](C)c2ccc(Br)cc2)c1.
What is the InChIKey of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate?
The InChIKey is GURDCVIHJIWIOA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10(11-3-5-13(16)6-4-11)17-8-14-7-12(9-20-14)15(18)19-2/h3-7,9-10,17H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate?
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate has a molecular weight of 338.20 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate is sourced from PubChem (CID 114987217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).