(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

C21H19Cl2NO6 — CID 55605348

IUPAC(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C21H19Cl2NO6/c1-28-18-10-12(20(26)29-2)5-8-17(18)30-21(27)16-4-3-9-24(16)19(25)14-11-13(22)6-7-15(14)23/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyGBIVZHFHAHAPHL-UHFFFAOYSA-N
MW452.29 g/mol
LogP4.00
Rot. Bonds5

About (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate

(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 55605348) has the molecular formula C21H19Cl2NO6 and a molecular weight of 452.29 g/mol. Its IUPAC name is (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID55605348
Molecular FormulaC21H19Cl2NO6
Molecular Weight452.29 g/mol
Exact Mass451.06
IUPAC Name(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c(OC)c1
InChIInChI=1S/C21H19Cl2NO6/c1-28-18-10-12(20(26)29-2)5-8-17(18)30-21(27)16-4-3-9-24(16)19(25)14-11-13(22)6-7-15(14)23/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyGBIVZHFHAHAPHL-UHFFFAOYSA-N
XLogP4.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 55605395
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397
1-(5-chloro-2-methoxybenzoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide
CID 55625538
N-(6-amino-3-pyridinyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119515458
methyl 1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410118
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561047
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 55605348) is (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is COC(=O)c1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c(OC)c1.
What is the InChIKey of (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is GBIVZHFHAHAPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO6/c1-28-18-10-12(20(26)29-2)5-8-17(18)30-21(27)16-4-3-9-24(16)19(25)14-11-13(22)6-7-15(14)23/h5-8,10-11,16H,3-4,9H2,1-2H3.
What are the key properties of (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 452.29 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55605348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).