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

C19H21NO6 — CID 6569385

IUPAC(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyOPILUJXCVXAIRR-CQSZACIVSA-N
MW359.38 g/mol
LogP2.12
Rot. Bonds5

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

(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 6569385) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
PubChem CID6569385
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid
SMILESCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyOPILUJXCVXAIRR-CQSZACIVSA-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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Related Compounds

7-[2-(2-Methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 3936970
7-(2-Oxo-2-pyrrolidin-1-yl-ethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 769357
3,4,8-Trimethyl-7-(2-morpholin-4-yl-2-oxoethoxy)chromen-2-one
CID 888670
N-cyclopentyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 907403
N-Cyclopentyl-2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-propionamide
CID 3111907
1-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-L-proline
CID 6352010
1-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}-L-proline
CID 6352291
7-(2-Oxo-2-piperidylethoxy)-1,2,3-trihydrocyclopenta[1,2-c]chromen-4-one
CID 723335
1-(2-((4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy)acetyl)piperidine-4-carboxylic acid
CID 1776176
N,N-Diethyl-2-(6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetamide
CID 2910388
2-[(3-ethyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N,N-dimethylacetamide
CID 889425
Ethyl 1-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperidine-4-carboxylate
CID 1109013

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid (CID 6569385) is (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is CCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC[C@@H]3C(=O)O)ccc12.
What is the InChIKey of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OPILUJXCVXAIRR-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-12-9-17(22)26-18-11(2)15(7-6-13(12)18)25-10-16(21)20-8-4-5-14(20)19(23)24/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(4-ethyl-8-methyl-2-oxochromen-7-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-8-methyl-2-oxochromen-7-yl)oxyacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6569385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).