(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C18H15Cl2NO4 — CID 9056972

IUPAC(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H15Cl2NO4/c1-24-15-4-2-3-5-16(15)25-18(23)11-8-17(22)21(10-11)14-9-12(19)6-7-13(14)20/h2-7,9,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyXASGSWXVJXGLGN-NSHDSACASA-N
MW380.23 g/mol
LogP3.96
Rot. Bonds4

About (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056972) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056972
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C18H15Cl2NO4/c1-24-15-4-2-3-5-16(15)25-18(23)11-8-17(22)21(10-11)14-9-12(19)6-7-13(14)20/h2-7,9,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyXASGSWXVJXGLGN-NSHDSACASA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056958
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056952
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056908
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056972) is (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1OC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XASGSWXVJXGLGN-NSHDSACASA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-24-15-4-2-3-5-16(15)25-18(23)11-8-17(22)21(10-11)14-9-12(19)6-7-13(14)20/h2-7,9,11H,8,10H2,1H3/t11-/m0/s1.
What are the key properties of (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 380.23 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).