[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C21H19ClN4O8 — CID 124579413

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H19ClN4O8/c1-33-17-7-6-13(22)9-15(17)23-18(27)11-34-21(30)12-8-19(28)25(10-12)24-20(29)14-4-2-3-5-16(14)26(31)32/h2-7,9,12H,8,10-11H2,1H3,(H,23,27)(H,24,29)/t12-/m0/s1
InChIKeyMLKIWVORHGWWBR-LBPRGKRZSA-N
MW490.86 g/mol
LogP1.93
Rot. Bonds8

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

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579413) has the molecular formula C21H19ClN4O8 and a molecular weight of 490.86 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579413
Molecular FormulaC21H19ClN4O8
Molecular Weight490.86 g/mol
Exact Mass490.09
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C21H19ClN4O8/c1-33-17-7-6-13(22)9-15(17)23-18(27)11-34-21(30)12-8-19(28)25(10-12)24-20(29)14-4-2-3-5-16(14)26(31)32/h2-7,9,12H,8,10-11H2,1H3,(H,23,27)(H,24,29)/t12-/m0/s1
InChIKeyMLKIWVORHGWWBR-LBPRGKRZSA-N
XLogP1.93
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579014
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579897
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579234
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579886
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579969
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110826
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166701
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626869
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580369
[2-(2,3-dichloroanilino)-2-oxoethyl] (3S)-1-[(3,4-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580661
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-[(2-methoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124578842

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579413) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MLKIWVORHGWWBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19ClN4O8/c1-33-17-7-6-13(22)9-15(17)23-18(27)11-34-21(30)12-8-19(28)25(10-12)24-20(29)14-4-2-3-5-16(14)26(31)32/h2-7,9,12H,8,10-11H2,1H3,(H,23,27)(H,24,29)/t12-/m0/s1.
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 490.86 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).