(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid

C21H18ClNO6 — CID 66933768

IUPAC(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1C(=O)O
InChIInChI=1S/C21H18ClNO6/c1-23-7-6-11(19(23)21(27)28)17-13(24)8-14(25)18-15(26)9-16(29-20(17)18)10-4-2-3-5-12(10)22/h2-5,8-9,11,19,24-25H,6-7H2,1H3,(H,27,28)/t11-,19+/m1/s1
InChIKeyLRARLXONTRQWLI-WYRIXSBYSA-N
MW415.83 g/mol
LogP3.40
Rot. Bonds3

About (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid

(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid (PubChem CID 66933768) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
PubChem CID66933768
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
SMILESCN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1C(=O)O
InChIInChI=1S/C21H18ClNO6/c1-23-7-6-11(19(23)21(27)28)17-13(24)8-14(25)18-15(26)9-16(29-20(17)18)10-4-2-3-5-12(10)22/h2-5,8-9,11,19,24-25H,6-7H2,1H3,(H,27,28)/t11-,19+/m1/s1
InChIKeyLRARLXONTRQWLI-WYRIXSBYSA-N
XLogP3.40
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
1-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156840350
[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] 2-aminoacetate
CID 142354990
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
CID 89261865
[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3-deuterio-1-methylpiperidin-3-yl] dihydrogen phosphate
CID 159856660
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678
8-[(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methylpiperidin-4-yl]-2-(2-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 153449250
trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
CID 156840271

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid (CID 66933768) is (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid is CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LRARLXONTRQWLI-WYRIXSBYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-23-7-6-11(19(23)21(27)28)17-13(24)8-14(25)18-15(26)9-16(29-20(17)18)10-4-2-3-5-12(10)22/h2-5,8-9,11,19,24-25H,6-7H2,1H3,(H,27,28)/t11-,19+/m1/s1.
What are the key properties of (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid?
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid has a molecular weight of 415.83 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66933768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).