[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H22ClN3O6 — CID 8588917

IUPAC[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCNC(=O)CNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H22ClN3O6/c1-3-20-15(23)8-21-16(24)10-28-18(26)11-6-17(25)22(9-11)13-7-12(19)4-5-14(13)27-2/h4-5,7,11H,3,6,8-10H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyXIIIEBYWFCREIH-NSHDSACASA-N
MW411.84 g/mol
LogP0.50
Rot. Bonds8

About [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8588917) has the molecular formula C18H22ClN3O6 and a molecular weight of 411.84 g/mol. Its IUPAC name is [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8588917
Molecular FormulaC18H22ClN3O6
Molecular Weight411.84 g/mol
Exact Mass411.12
IUPAC Name[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCNC(=O)CNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H22ClN3O6/c1-3-20-15(23)8-21-16(24)10-28-18(26)11-6-17(25)22(9-11)13-7-12(19)4-5-14(13)27-2/h4-5,7,11H,3,6,8-10H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyXIIIEBYWFCREIH-NSHDSACASA-N
XLogP0.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.84
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 9489350
[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588902
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3164250
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634655
[2-(4-bromo-3-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579292
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634433
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588887
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634684
(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 41156421
[2-(2-methylpropylamino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725322
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8588917) is [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCNC(=O)CNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XIIIEBYWFCREIH-NSHDSACASA-N. The full InChI is InChI=1S/C18H22ClN3O6/c1-3-20-15(23)8-21-16(24)10-28-18(26)11-6-17(25)22(9-11)13-7-12(19)4-5-14(13)27-2/h4-5,7,11H,3,6,8-10H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.84 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).