(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18Cl2N2O5 — CID 43050899

IUPAC(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1Cl
InChIInChI=1S/C19H18Cl2N2O5/c1-26-15-7-16(27-2)14(6-13(15)20)23-9-12(5-18(23)24)19(25)28-10-11-3-4-17(21)22-8-11/h3-4,6-8,12H,5,9-10H2,1-2H3
InChIKeySSSYDQMWJPBOIY-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.50
Rot. Bonds6

About (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 43050899) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID43050899
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc(OC)c(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1Cl
InChIInChI=1S/C19H18Cl2N2O5/c1-26-15-7-16(27-2)14(6-13(15)20)23-9-12(5-18(23)24)19(25)28-10-11-3-4-17(21)22-8-11/h3-4,6-8,12H,5,9-10H2,1-2H3
InChIKeySSSYDQMWJPBOIY-UHFFFAOYSA-N
XLogP3.50
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 47021839
ethyl (3R)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075992
[2-(cyclopropylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634702
[2-(2-methoxyethylamino)-2-oxoethyl] (3S)-1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634684
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
(3S)-1-(4-chloro-2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94075985
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725361
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
benzyl (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545638
(4-methylphenyl)methyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7543997
(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908667
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 43050899) is (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc(OC)c(N2CC(C(=O)OCc3ccc(Cl)nc3)CC2=O)cc1Cl.
What is the InChIKey of (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SSSYDQMWJPBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c1-26-15-7-16(27-2)14(6-13(15)20)23-9-12(5-18(23)24)19(25)28-10-11-3-4-17(21)22-8-11/h3-4,6-8,12H,5,9-10H2,1-2H3.
What are the key properties of (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.27 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)methyl 1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 43050899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).