methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate

C16H18BrNO3 — CID 81357144

IUPACmethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN[C@H](C)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C16H18BrNO3/c1-10(12-4-6-13(17)7-5-12)18-9-14-8-15(11(2)21-14)16(19)20-3/h4-8,10,18H,9H2,1-3H3/t10-/m1/s1
InChIKeyHFITZPXZNSUPBP-SNVBAGLBSA-N
MW352.23 g/mol
LogP3.99
Rot. Bonds5

About methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 81357144) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID81357144
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Namemethyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN[C@H](C)c2ccc(Br)cc2)oc1C
InChIInChI=1S/C16H18BrNO3/c1-10(12-4-6-13(17)7-5-12)18-9-14-8-15(11(2)21-14)16(19)20-3/h4-8,10,18H,9H2,1-3H3/t10-/m1/s1
InChIKeyHFITZPXZNSUPBP-SNVBAGLBSA-N
XLogP3.99
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81347530
methyl 5-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 114985528
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 114987217
methyl 5-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81400076
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81375393
methyl 2-methyl-5-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]furan-3-carboxylate
CID 81401586
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
methyl 5-[(1-cyclopropylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 43231961
methyl 5-[(1-cyclobutylethylamino)methyl]-2-methylfuran-3-carboxylate
CID 115908711
methyl 5-[[(5-bromo-2-iodobenzoyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 55612426
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate (CID 81357144) is methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN[C@H](C)c2ccc(Br)cc2)oc1C.
What is the InChIKey of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is HFITZPXZNSUPBP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(12-4-6-13(17)7-5-12)18-9-14-8-15(11(2)21-14)16(19)20-3/h4-8,10,18H,9H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.99, 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]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 81357144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).