[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H23ClN2O7 — CID 8634684

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1
InChIInChI=1S/C18H23ClN2O7/c1-25-5-4-20-16(22)10-28-18(24)11-6-17(23)21(9-11)13-7-12(19)14(26-2)8-15(13)27-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyLGCZNXVJYAKROO-NSHDSACASA-N
MW414.84 g/mol
LogP1.02
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8634684) has the molecular formula C18H23ClN2O7 and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8634684
Molecular FormulaC18H23ClN2O7
Molecular Weight414.84 g/mol
Exact Mass414.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1
InChIInChI=1S/C18H23ClN2O7/c1-25-5-4-20-16(22)10-28-18(24)11-6-17(23)21(9-11)13-7-12(19)14(26-2)8-15(13)27-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)/t11-/m0/s1
InChIKeyLGCZNXVJYAKROO-NSHDSACASA-N
XLogP1.02
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588917
(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43050899
(3R)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxo-N-(2-phenylsulfanylethyl)pyrrolidine-3-carboxamide
CID 26820068
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957560
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
[2-(2-methylpropylamino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725322
[2-(2,3-dichloroanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 38248101
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957565
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8634684) is [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COCCNC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)c(OC)cc2OC)C1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LGCZNXVJYAKROO-NSHDSACASA-N. The full InChI is InChI=1S/C18H23ClN2O7/c1-25-5-4-20-16(22)10-28-18(24)11-6-17(23)21(9-11)13-7-12(19)14(26-2)8-15(13)27-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,20,22)/t11-/m0/s1.
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.84 g/mol, XLogP of 1.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8634684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).