5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid

C16H19NO4 — CID 103258045

IUPAC5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1cccc([C@@H](C)NCc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C16H19NO4/c1-10(12-5-4-6-13(7-12)20-3)17-9-14-8-15(16(18)19)11(2)21-14/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyCXNVBIIOYCJYDR-SNVBAGLBSA-N
MW289.33 g/mol
LogP3.15
Rot. Bonds6

About 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103258045) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103258045
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCOc1cccc([C@@H](C)NCc2cc(C(=O)O)c(C)o2)c1
InChIInChI=1S/C16H19NO4/c1-10(12-5-4-6-13(7-12)20-3)17-9-14-8-15(16(18)19)11(2)21-14/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyCXNVBIIOYCJYDR-SNVBAGLBSA-N
XLogP3.15
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
1-(3-methoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 54863619
methyl 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81354745
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103244932
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
methyl 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 104609167
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
N-[(5-chlorofuran-2-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 54863574
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995
5-[[2-(4-methoxyphenyl)butanoylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 120687189
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid (CID 103258045) is 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid is COc1cccc([C@@H](C)NCc2cc(C(=O)O)c(C)o2)c1.
What is the InChIKey of 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is CXNVBIIOYCJYDR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(12-5-4-6-13(7-12)20-3)17-9-14-8-15(16(18)19)11(2)21-14/h4-8,10,17H,9H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103258045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).