[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C20H16Cl2N4O7 — CID 124579014

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N4O7/c21-12-5-6-14(22)15(8-12)23-17(27)10-33-20(30)11-7-18(28)25(9-11)24-19(29)13-3-1-2-4-16(13)26(31)32/h1-6,8,11H,7,9-10H2,(H,23,27)(H,24,29)/t11-/m1/s1
InChIKeyPIDQKYOEBBCUFV-LLVKDONJSA-N
MW495.28 g/mol
LogP2.58
Rot. Bonds7

About [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579014) has the molecular formula C20H16Cl2N4O7 and a molecular weight of 495.28 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID124579014
Molecular FormulaC20H16Cl2N4O7
Molecular Weight495.28 g/mol
Exact Mass494.04
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N4O7/c21-12-5-6-14(22)15(8-12)23-17(27)10-33-20(30)11-7-18(28)25(9-11)24-19(29)13-3-1-2-4-16(13)26(31)32/h1-6,8,11H,7,9-10H2,(H,23,27)(H,24,29)/t11-/m1/s1
InChIKeyPIDQKYOEBBCUFV-LLVKDONJSA-N
XLogP2.58
TPSA147.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3S)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579413
[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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580490
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580492
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(2,6-diethylanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579787
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580586
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878032
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579886
[2-(2-methylanilino)-2-oxoethyl] (3S)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580701
[2-(4-ethoxyanilino)-2-oxoethyl] (3S)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579358

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 124579014) is [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PIDQKYOEBBCUFV-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16Cl2N4O7/c21-12-5-6-14(22)15(8-12)23-17(27)10-33-20(30)11-7-18(28)25(9-11)24-19(29)13-3-1-2-4-16(13)26(31)32/h1-6,8,11H,7,9-10H2,(H,23,27)(H,24,29)/t11-/m1/s1.
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 495.28 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-[(2-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).