(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21NO5 — CID 9057365

IUPAC(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)Oc3ccccc3C(C)=O)CC2=O)cc1
InChIInChI=1S/C21H21NO5/c1-3-26-17-10-8-16(9-11-17)22-13-15(12-20(22)24)21(25)27-19-7-5-4-6-18(19)14(2)23/h4-11,15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyYGBMERMWGSGRNA-OAHLLOKOSA-N
MW367.40 g/mol
LogP3.25
Rot. Bonds6

About (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057365) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057365
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(N2C[C@H](C(=O)Oc3ccccc3C(C)=O)CC2=O)cc1
InChIInChI=1S/C21H21NO5/c1-3-26-17-10-8-16(9-11-17)22-13-15(12-20(22)24)21(25)27-19-7-5-4-6-18(19)14(2)23/h4-11,15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeyYGBMERMWGSGRNA-OAHLLOKOSA-N
XLogP3.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
(2-acetylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056895
(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057308
quinolin-8-yl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057356
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(1,3-dioxoisoindol-2-yl)methyl (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29389160
(2-acetylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057479
(2-acetylphenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057617
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
[2-(2-ethoxyanilino)-2-oxoethyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 29312460
[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904449

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057365) is (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(N2C[C@H](C(=O)Oc3ccccc3C(C)=O)CC2=O)cc1.
What is the InChIKey of (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YGBMERMWGSGRNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21NO5/c1-3-26-17-10-8-16(9-11-17)22-13-15(12-20(22)24)21(25)27-19-7-5-4-6-18(19)14(2)23/h4-11,15H,3,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).