3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C20H19N3O2 — CID 50991208

IUPAC3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyMODHPFWYLIVFGN-ZDUSSCGKSA-N
MW333.39 g/mol
LogP3.98
Rot. Bonds3

About 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991208) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991208
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C20H19N3O2/c1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyMODHPFWYLIVFGN-ZDUSSCGKSA-N
XLogP3.98
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50991208) is 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is MODHPFWYLIVFGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-13-6-5-11-23(13)19-18(14-7-3-2-4-8-14)21-16-10-9-15(20(24)25)12-17(16)22-19/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methylpyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).