2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one

C19H19NO5 — CID 97005144

IUPAC2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(Cc2ccccc2)C[C@H](O)c2ccco2)occ1O
InChIInChI=1S/C19H19NO5/c21-16-9-15(25-13-18(16)23)11-20(10-14-5-2-1-3-6-14)12-17(22)19-7-4-8-24-19/h1-9,13,17,22-23H,10-12H2/t17-/m0/s1
InChIKeyXYVJRLWWKIBKLC-KRWDZBQOSA-N
MW341.36 g/mol
LogP2.67
Rot. Bonds7

About 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one

2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one (PubChem CID 97005144) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one
PubChem CID97005144
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one
SMILESO=c1cc(CN(Cc2ccccc2)C[C@H](O)c2ccco2)occ1O
InChIInChI=1S/C19H19NO5/c21-16-9-15(25-13-18(16)23)11-20(10-14-5-2-1-3-6-14)12-17(22)19-7-4-8-24-19/h1-9,13,17,22-23H,10-12H2/t17-/m0/s1
InChIKeyXYVJRLWWKIBKLC-KRWDZBQOSA-N
XLogP2.67
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one (CID 97005144) is 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one is O=c1cc(CN(Cc2ccccc2)C[C@H](O)c2ccco2)occ1O.
What is the InChIKey of 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one?
The InChIKey is XYVJRLWWKIBKLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO5/c21-16-9-15(25-13-18(16)23)11-20(10-14-5-2-1-3-6-14)12-17(22)19-7-4-8-24-19/h1-9,13,17,22-23H,10-12H2/t17-/m0/s1.
What are the key properties of 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one?
2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one has a molecular weight of 341.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]amino]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 97005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).