(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

C20H17BrN2O4 — CID 97012161

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C1CCc2cc(OC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)ccc2N1
InChIInChI=1S/C20H17BrN2O4/c21-14-2-4-15(5-3-14)23-11-13(10-19(23)25)20(26)27-16-6-7-17-12(9-16)1-8-18(24)22-17/h2-7,9,13H,1,8,10-11H2,(H,22,24)/t13-/m0/s1
InChIKeyTWONRHKJHHTNHL-ZDUSSCGKSA-N
MW429.27 g/mol
LogP3.29
Rot. Bonds3

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 97012161) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID97012161
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C1CCc2cc(OC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)ccc2N1
InChIInChI=1S/C20H17BrN2O4/c21-14-2-4-15(5-3-14)23-11-13(10-19(23)25)20(26)27-16-6-7-17-12(9-16)1-8-18(24)22-17/h2-7,9,13H,1,8,10-11H2,(H,22,24)/t13-/m0/s1
InChIKeyTWONRHKJHHTNHL-ZDUSSCGKSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
5-oxo-1-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)pyrrolidine-3-carboxamide
CID 168698309
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 43059386
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 98280667
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-morpholin-4-ylbenzoate
CID 95047735
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (CID 97012161) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is O=C1CCc2cc(OC(=O)[C@H]3CC(=O)N(c4ccc(Br)cc4)C3)ccc2N1.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is TWONRHKJHHTNHL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c21-14-2-4-15(5-3-14)23-11-13(10-19(23)25)20(26)27-16-6-7-17-12(9-16)1-8-18(24)22-17/h2-7,9,13H,1,8,10-11H2,(H,22,24)/t13-/m0/s1.
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 429.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 97012161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).