3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C20H19N3O3 — CID 50991116

IUPAC3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1
InChIInChI=1S/C20H19N3O3/c24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26)/t15-/m1/s1
InChIKeyRSHYJNDBLZXSLE-OAHLLOKOSA-N
MW349.39 g/mol
LogP2.96
Rot. Bonds4

About 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991116) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991116
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1
InChIInChI=1S/C20H19N3O3/c24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26)/t15-/m1/s1
InChIKeyRSHYJNDBLZXSLE-OAHLLOKOSA-N
XLogP2.96
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50991116) is 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC[C@@H]3CO)nc2c1.
What is the InChIKey of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is RSHYJNDBLZXSLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-12-15-7-4-10-23(15)19-18(13-5-2-1-3-6-13)21-16-9-8-14(20(25)26)11-17(16)22-19/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H,25,26)/t15-/m1/s1.
What are the key properties of 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).