[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C21H28N2O6 — CID 8567917

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H28N2O6/c1-27-17-8-4-5-9-18(17)28-11-10-22-19(24)14-29-21(26)15-12-20(25)23(13-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyKNQLXOIUMYOPKI-HNNXBMFYSA-N
MW404.46 g/mol
LogP1.52
Rot. Bonds9

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8567917) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8567917
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C21H28N2O6/c1-27-17-8-4-5-9-18(17)28-11-10-22-19(24)14-29-21(26)15-12-20(25)23(13-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyKNQLXOIUMYOPKI-HNNXBMFYSA-N
XLogP1.52
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9166154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8506444
(3R)-1-cyclopentyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364595
1-cyclopentyl-N-[2-(2,3-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 72852629
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067940
(2-methyl-2-phenylpropyl) (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 97010220
[2-(2-methoxyanilino)-2-oxoethyl] (3R)-1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928998
[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 124579992
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 9403703
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8567924
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067942
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8567917) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is COc1ccccc1OCCNC(=O)COC(=O)[C@H]1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KNQLXOIUMYOPKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-27-17-8-4-5-9-18(17)28-11-10-22-19(24)14-29-21(26)15-12-20(25)23(13-15)16-6-2-3-7-16/h4-5,8-9,15-16H,2-3,6-7,10-14H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8567917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).