[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H23ClN2O6 — CID 8957560

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H23ClN2O6/c1-11(17(23)20-6-7-25-2)27-18(24)12-8-16(22)21(10-12)14-9-13(19)4-5-15(14)26-3/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,20,23)/t11-,12-/m0/s1
InChIKeyFZTGAOYDZQPWEA-RYUDHWBXSA-N
MW398.84 g/mol
LogP1.40
Rot. Bonds8

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8957560) has the molecular formula C18H23ClN2O6 and a molecular weight of 398.84 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8957560
Molecular FormulaC18H23ClN2O6
Molecular Weight398.84 g/mol
Exact Mass398.12
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C18H23ClN2O6/c1-11(17(23)20-6-7-25-2)27-18(24)12-8-16(22)21(10-12)14-9-13(19)4-5-15(14)26-3/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,20,23)/t11-,12-/m0/s1
InChIKeyFZTGAOYDZQPWEA-RYUDHWBXSA-N
XLogP1.40
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 51.40
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

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577450
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8957565
2-[[1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120702014
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8576836
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946465
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
(3R)-1-(5-chloro-2-methoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 9489350
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40943415
1-(5-chloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-5-oxopyrrolidine-3-carboxamide
CID 78866862
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 97066646

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8957560) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COCCNC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FZTGAOYDZQPWEA-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H23ClN2O6/c1-11(17(23)20-6-7-25-2)27-18(24)12-8-16(22)21(10-12)14-9-13(19)4-5-15(14)26-3/h4-5,9,11-12H,6-8,10H2,1-3H3,(H,20,23)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.84 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8957560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).