(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid

C16H20N2O5 — CID 129138156

IUPAC(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc2c(c1CN1CCN(C(=O)O)[C@@H](C)C1)OCC2=O
InChIInChI=1S/C16H20N2O5/c1-10-7-17(5-6-18(10)16(20)21)8-12-14(22-2)4-3-11-13(19)9-23-15(11)12/h3-4,10H,5-9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyZUDZKVKEDHBOPL-JTQLQIEISA-N
MW320.35 g/mol
LogP1.45
Rot. Bonds3

About (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 129138156) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID129138156
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1ccc2c(c1CN1CCN(C(=O)O)[C@@H](C)C1)OCC2=O
InChIInChI=1S/C16H20N2O5/c1-10-7-17(5-6-18(10)16(20)21)8-12-14(22-2)4-3-11-13(19)9-23-15(11)12/h3-4,10H,5-9H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyZUDZKVKEDHBOPL-JTQLQIEISA-N
XLogP1.45
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 129138156) is (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid is COc1ccc2c(c1CN1CCN(C(=O)O)[C@@H](C)C1)OCC2=O.
What is the InChIKey of (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is ZUDZKVKEDHBOPL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10-7-17(5-6-18(10)16(20)21)8-12-14(22-2)4-3-11-13(19)9-23-15(11)12/h3-4,10H,5-9H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(6-methoxy-3-oxo-1-benzofuran-7-yl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 129138156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).