(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C18H16BrNO4 — CID 9056880

IUPAC(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C18H16BrNO4/c1-23-16-4-2-3-14(10-16)20-11-12(9-17(20)21)18(22)24-15-7-5-13(19)6-8-15/h2-8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeyOLBMQZIZWRPSLL-LBPRGKRZSA-N
MW390.23 g/mol
LogP3.42
Rot. Bonds4

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

(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056880) has the molecular formula C18H16BrNO4 and a molecular weight of 390.23 g/mol. Its IUPAC name is (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056880
Molecular FormulaC18H16BrNO4
Molecular Weight390.23 g/mol
Exact Mass389.03
IUPAC Name(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C18H16BrNO4/c1-23-16-4-2-3-14(10-16)20-11-12(9-17(20)21)18(22)24-15-7-5-13(19)6-8-15/h2-8,10,12H,9,11H2,1H3/t12-/m0/s1
InChIKeyOLBMQZIZWRPSLL-LBPRGKRZSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.42
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

(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(2-acetylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056895
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
(4-methoxyphenyl) 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43044149
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056880) is (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(N2C[C@@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1.
What is the InChIKey of (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OLBMQZIZWRPSLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16BrNO4/c1-23-16-4-2-3-14(10-16)20-11-12(9-17(20)21)18(22)24-15-7-5-13(19)6-8-15/h2-8,10,12H,9,11H2,1H3/t12-/m0/s1.
What are the key properties of (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 390.23 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).