3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid

C17H22N2O6 — CID 71271849

IUPAC3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
SMILESCc1c([C@@H](O)CN2CCN(C(=O)O)CC2CO)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O6/c1-10-12(2-3-13-14(10)9-25-16(13)22)15(21)7-18-4-5-19(17(23)24)6-11(18)8-20/h2-3,11,15,20-21H,4-9H2,1H3,(H,23,24)/t11?,15-/m0/s1
InChIKeyFCQKLLBHJNJRQH-MHTVFEQDSA-N
MW350.37 g/mol
LogP0.36
Rot. Bonds4

About 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid

3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid (PubChem CID 71271849) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
PubChem CID71271849
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid
SMILESCc1c([C@@H](O)CN2CCN(C(=O)O)CC2CO)ccc2c1COC2=O
InChIInChI=1S/C17H22N2O6/c1-10-12(2-3-13-14(10)9-25-16(13)22)15(21)7-18-4-5-19(17(23)24)6-11(18)8-20/h2-3,11,15,20-21H,4-9H2,1H3,(H,23,24)/t11?,15-/m0/s1
InChIKeyFCQKLLBHJNJRQH-MHTVFEQDSA-N
XLogP0.36
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid (CID 71271849) is 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid is Cc1c([C@@H](O)CN2CCN(C(=O)O)CC2CO)ccc2c1COC2=O.
What is the InChIKey of 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is FCQKLLBHJNJRQH-MHTVFEQDSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10-12(2-3-13-14(10)9-25-16(13)22)15(21)7-18-4-5-19(17(23)24)6-11(18)8-20/h2-3,11,15,20-21H,4-9H2,1H3,(H,23,24)/t11?,15-/m0/s1.
What are the key properties of 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid?
3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 71271849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).