(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid

C20H23NO6 — CID 6569809

IUPAC(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C20H23NO6/c1-4-13-10-17(22)27-18-11(2)16(8-7-14(13)18)26-12(3)19(23)21-9-5-6-15(21)20(24)25/h7-8,10,12,15H,4-6,9H2,1-3H3,(H,24,25)/t12?,15-/m1/s1
InChIKeyHIQXOQJXNWRHBJ-WPZCJLIBSA-N
MW373.41 g/mol
LogP2.51
Rot. Bonds5

About (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 6569809) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID6569809
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C20H23NO6/c1-4-13-10-17(22)27-18-11(2)16(8-7-14(13)18)26-12(3)19(23)21-9-5-6-15(21)20(24)25/h7-8,10,12,15H,4-6,9H2,1-3H3,(H,24,25)/t12?,15-/m1/s1
InChIKeyHIQXOQJXNWRHBJ-WPZCJLIBSA-N
XLogP2.51
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid (CID 6569809) is (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid is CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N3CCC[C@@H]3C(=O)O)ccc12.
What is the InChIKey of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HIQXOQJXNWRHBJ-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H23NO6/c1-4-13-10-17(22)27-18-11(2)16(8-7-14(13)18)26-12(3)19(23)21-9-5-6-15(21)20(24)25/h7-8,10,12,15H,4-6,9H2,1-3H3,(H,24,25)/t12?,15-/m1/s1.
What are the key properties of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6569809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).