[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

C22H22ClNO5 — CID 7798500

IUPAC[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C22H22ClNO5/c1-2-28-18-9-7-15(8-10-18)20(25)14-29-22(27)17-11-21(26)24(13-17)12-16-5-3-4-6-19(16)23/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyLMNXQBWRZWPGMQ-QGZVFWFLSA-N
MW415.87 g/mol
LogP3.51
Rot. Bonds8

About [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7798500) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7798500
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1
InChIInChI=1S/C22H22ClNO5/c1-2-28-18-9-7-15(8-10-18)20(25)14-29-22(27)17-11-21(26)24(13-17)12-16-5-3-4-6-19(16)23/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyLMNXQBWRZWPGMQ-QGZVFWFLSA-N
XLogP3.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798617
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8745664
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-(N-methylanilino)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798640
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509603
[2-(4-benzoyloxyphenyl)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9498360
(2-benzamido-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798567
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7729169
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798612
(2-anilino-2-oxoethyl) (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798677
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8509605

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate (CID 7798500) is [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is CCOc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1.
What is the InChIKey of [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LMNXQBWRZWPGMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-2-28-18-9-7-15(8-10-18)20(25)14-29-22(27)17-11-21(26)24(13-17)12-16-5-3-4-6-19(16)23/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1.
What are the key properties of [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 415.87 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7798500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).