(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid

C22H21NO7 — CID 6571910

IUPAC(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1Oc1coc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc2c1=O
InChIInChI=1S/C22H21NO7/c1-28-17-6-2-3-7-18(17)30-19-12-29-21-13(20(19)25)8-9-16(24)14(21)11-23-10-4-5-15(23)22(26)27/h2-3,6-9,12,15,24H,4-5,10-11H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyXPOQYTGPGIRHPZ-OAHLLOKOSA-N
MW411.41 g/mol
LogP3.35
Rot. Bonds6

About (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 6571910) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID6571910
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1Oc1coc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc2c1=O
InChIInChI=1S/C22H21NO7/c1-28-17-6-2-3-7-18(17)30-19-12-29-21-13(20(19)25)8-9-16(24)14(21)11-23-10-4-5-15(23)22(26)27/h2-3,6-9,12,15,24H,4-5,10-11H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyXPOQYTGPGIRHPZ-OAHLLOKOSA-N
XLogP3.35
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 21204055
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
8-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
CID 5449000
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
(2S)-1-[(8-methoxyquinolin-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122563198

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid (CID 6571910) is (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid is COc1ccccc1Oc1coc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc2c1=O.
What is the InChIKey of (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPOQYTGPGIRHPZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21NO7/c1-28-17-6-2-3-7-18(17)30-19-12-29-21-13(20(19)25)8-9-16(24)14(21)11-23-10-4-5-15(23)22(26)27/h2-3,6-9,12,15,24H,4-5,10-11H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6571910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).