1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid

C25H28N2O9 — CID 122454050

IUPAC1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid
SMILESCC1=C(N2CC(C3(C(=O)O)CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)OC2=O)COC1=O
InChIInChI=1S/C25H28N2O9/c1-13-15(3-4-16-17(13)11-34-22(16)30)19(28)9-26-7-5-25(6-8-26,23(31)32)20-10-27(24(33)36-20)18-12-35-21(29)14(18)2/h3-4,19-20,28H,5-12H2,1-2H3,(H,31,32)/t19-,20?/m0/s1
InChIKeyNJPZKOFENZPJAF-XJDOXCRVSA-N
MW500.50 g/mol
LogP1.52
Rot. Bonds6

About 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid

1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid (PubChem CID 122454050) has the molecular formula C25H28N2O9 and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid
PubChem CID122454050
Molecular FormulaC25H28N2O9
Molecular Weight500.50 g/mol
Exact Mass500.18
IUPAC Name1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid
SMILESCC1=C(N2CC(C3(C(=O)O)CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)OC2=O)COC1=O
InChIInChI=1S/C25H28N2O9/c1-13-15(3-4-16-17(13)11-34-22(16)30)19(28)9-26-7-5-25(6-8-26,23(31)32)20-10-27(24(33)36-20)18-12-35-21(29)14(18)2/h3-4,19-20,28H,5-12H2,1-2H3,(H,31,32)/t19-,20?/m0/s1
InChIKeyNJPZKOFENZPJAF-XJDOXCRVSA-N
XLogP1.52
TPSA142.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid (CID 122454050) is 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid is CC1=C(N2CC(C3(C(=O)O)CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)OC2=O)COC1=O.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid?
The InChIKey is NJPZKOFENZPJAF-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H28N2O9/c1-13-15(3-4-16-17(13)11-34-22(16)30)19(28)9-26-7-5-25(6-8-26,23(31)32)20-10-27(24(33)36-20)18-12-35-21(29)14(18)2/h3-4,19-20,28H,5-12H2,1-2H3,(H,31,32)/t19-,20?/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid?
1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid has a molecular weight of 500.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-4-[3-(4-methyl-5-oxo-2H-furan-3-yl)-2-oxo-1,3-oxazolidin-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122454050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).