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

C21H21N3O3 — CID 50991115

IUPAC3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-27-13-16-8-5-11-24(16)20-19(14-6-3-2-4-7-14)22-17-10-9-15(21(25)26)12-18(17)23-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyGCWKGSYISCSWKX-MRXNPFEDSA-N
MW363.42 g/mol
LogP3.61
Rot. Bonds5

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

3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991115) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991115
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-27-13-16-8-5-11-24(16)20-19(14-6-3-2-4-7-14)22-17-10-9-15(21(25)26)12-18(17)23-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyGCWKGSYISCSWKX-MRXNPFEDSA-N
XLogP3.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50991115) is 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is COC[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is GCWKGSYISCSWKX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-13-16-8-5-11-24(16)20-19(14-6-3-2-4-7-14)22-17-10-9-15(21(25)26)12-18(17)23-20/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).