(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C17H13BrClNO3 — CID 9057570

IUPAC(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1
InChIInChI=1S/C17H13BrClNO3/c18-12-5-7-13(8-6-12)23-17(22)11-9-16(21)20(10-11)15-4-2-1-3-14(15)19/h1-8,11H,9-10H2/t11-/m0/s1
InChIKeyCFBYTIQNMVGNNI-NSHDSACASA-N
MW394.65 g/mol
LogP4.06
Rot. Bonds3

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

(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057570) has the molecular formula C17H13BrClNO3 and a molecular weight of 394.65 g/mol. Its IUPAC name is (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057570
Molecular FormulaC17H13BrClNO3
Molecular Weight394.65 g/mol
Exact Mass392.98
IUPAC Name(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1
InChIInChI=1S/C17H13BrClNO3/c18-12-5-7-13(8-6-12)23-17(22)11-9-16(21)20(10-11)15-4-2-1-3-14(15)19/h1-8,11H,9-10H2/t11-/m0/s1
InChIKeyCFBYTIQNMVGNNI-NSHDSACASA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126134691
(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057631
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(4-methoxycarbonylphenyl) 1-(2-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059416
(4-ethylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057637
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
(2-chlorophenyl) (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057636

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057570) is (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(Oc1ccc(Br)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1.
What is the InChIKey of (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CFBYTIQNMVGNNI-NSHDSACASA-N. The full InChI is InChI=1S/C17H13BrClNO3/c18-12-5-7-13(8-6-12)23-17(22)11-9-16(21)20(10-11)15-4-2-1-3-14(15)19/h1-8,11H,9-10H2/t11-/m0/s1.
What are the key properties of (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 394.65 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).