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

C19H16Cl2N2O6 — CID 55605395

IUPAC(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16Cl2N2O6/c1-28-12-5-7-17(16(10-12)23(26)27)29-19(25)15-3-2-8-22(15)18(24)13-9-11(20)4-6-14(13)21/h4-7,9-10,15H,2-3,8H2,1H3
InChIKeyUABFOVZZDHWDNC-UHFFFAOYSA-N
MW439.25 g/mol
LogP4.12
Rot. Bonds5

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

(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 55605395) has the molecular formula C19H16Cl2N2O6 and a molecular weight of 439.25 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID55605395
Molecular FormulaC19H16Cl2N2O6
Molecular Weight439.25 g/mol
Exact Mass438.04
IUPAC Name(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16Cl2N2O6/c1-28-12-5-7-17(16(10-12)23(26)27)29-19(25)15-3-2-8-22(15)18(24)13-9-11(20)4-6-14(13)21/h4-7,9-10,15H,2-3,8H2,1H3
InChIKeyUABFOVZZDHWDNC-UHFFFAOYSA-N
XLogP4.12
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-4-methoxycarbonylphenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 55605348
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
methyl 1-(5-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 51076036
1-(5-chloro-2-methoxybenzoyl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55623881
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
1-(5-chloro-2-methoxybenzoyl)-N'-(cyclopentanecarbonyl)pyrrolidine-2-carbohydrazide
CID 56829298
(2,5-dimethyl-4-nitrophenyl) 1-(5-chlorothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 75417144
1-(5-chloro-2-methoxybenzoyl)-N-cycloheptylpyrrolidine-2-carboxamide
CID 55624080
(3-aminopiperidin-1-yl)-[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
CID 119378579
[1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119415519

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate (CID 55605395) is (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is COc1ccc(OC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UABFOVZZDHWDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O6/c1-28-12-5-7-17(16(10-12)23(26)27)29-19(25)15-3-2-8-22(15)18(24)13-9-11(20)4-6-14(13)21/h4-7,9-10,15H,2-3,8H2,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate?
(4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 439.25 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55605395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).