(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate

C19H16BrNO5 — CID 43059416

IUPAC(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIInChI=1S/C19H16BrNO5/c1-25-18(23)12-6-8-14(9-7-12)26-19(24)13-10-17(22)21(11-13)16-5-3-2-4-15(16)20/h2-9,13H,10-11H2,1H3
InChIKeyXZZICAGTHTWBEK-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.19
Rot. Bonds4

About (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate

(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 43059416) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID43059416
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Name(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIInChI=1S/C19H16BrNO5/c1-25-18(23)12-6-8-14(9-7-12)26-19(24)13-10-17(22)21(11-13)16-5-3-2-4-15(16)20/h2-9,13H,10-11H2,1H3
InChIKeyXZZICAGTHTWBEK-UHFFFAOYSA-N
XLogP3.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
1-(2-bromophenyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46583917
methyl 2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 47024004
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8572101
(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794
(4-benzoylphenyl) (3R)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 8572256
(4-methoxycarbonylphenyl) (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7956880

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate (CID 43059416) is (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)c1ccc(OC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XZZICAGTHTWBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-25-18(23)12-6-8-14(9-7-12)26-19(24)13-10-17(22)21(11-13)16-5-3-2-4-15(16)20/h2-9,13H,10-11H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 43059416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).