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

C16H19NO4 — CID 103257716

IUPAC5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccccc1[C@@H](C)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C16H19NO4/c1-10-8-12(21-15(10)16(18)19)9-17-11(2)13-6-4-5-7-14(13)20-3/h4-8,11,17H,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyGCIDTMCSXRKIBF-LLVKDONJSA-N
MW289.33 g/mol
LogP3.15
Rot. Bonds6

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

5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103257716) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103257716
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccccc1[C@@H](C)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C16H19NO4/c1-10-8-12(21-15(10)16(18)19)9-17-11(2)13-6-4-5-7-14(13)20-3/h4-8,11,17H,9H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyGCIDTMCSXRKIBF-LLVKDONJSA-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

5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103260191
(1R)-N-[(5-ethylfuran-2-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81397924
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylate
CID 43218635
5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106162230
5-[(2-butan-2-ylphenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620735
1-(2-methoxyphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]ethanamine
CID 60713894
5-[(2-methoxyphenyl)sulfonylmethyl]-3-methylfuran-2-carboxylic acid
CID 61298158
5-[[1-(5-fluoro-2-methoxyphenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316923
3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103263537
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103257697

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid (CID 103257716) is 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid is COc1ccccc1[C@@H](C)NCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is GCIDTMCSXRKIBF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-8-12(21-15(10)16(18)19)9-17-11(2)13-6-4-5-7-14(13)20-3/h4-8,11,17H,9H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of 5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-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-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103257716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).