(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

C19H21NO6 — CID 6569556

IUPAC(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@@H]3C(=O)O)c12
InChIInChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyNAVWWJGPEUWRJI-CYBMUJFWSA-N
MW359.38 g/mol
LogP2.12
Rot. Bonds5

About (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 6569556) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID6569556
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@@H]3C(=O)O)c12
InChIInChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyNAVWWJGPEUWRJI-CYBMUJFWSA-N
XLogP2.12
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.12
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-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 6569556) is (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@@H]3C(=O)O)c12.
What is the InChIKey of (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NAVWWJGPEUWRJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-15-8-11(2)7-14(18(12)15)25-10-16(21)20-6-4-5-13(20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.12, 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-7-methyl-2-oxochromen-5-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).