(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C19H17BrN2O5 — CID 41137506

IUPAC(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN2O5/c1-12-2-7-16(9-17(12)22(25)26)21-10-14(8-18(21)23)19(24)27-11-13-3-5-15(20)6-4-13/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyFOWLIEXOXJAWKX-AWEZNQCLSA-N
MW433.26 g/mol
LogP3.76
Rot. Bonds5

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

(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41137506) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41137506
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN2O5/c1-12-2-7-16(9-17(12)22(25)26)21-10-14(8-18(21)23)19(24)27-11-13-3-5-15(20)6-4-13/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1
InChIKeyFOWLIEXOXJAWKX-AWEZNQCLSA-N
XLogP3.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
[2-(4-bromoanilino)-2-oxoethyl] (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124547652
[2-(4-bromoanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17261362
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124578845
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 41137506) is (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCc3ccc(Br)cc3)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FOWLIEXOXJAWKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-12-2-7-16(9-17(12)22(25)26)21-10-14(8-18(21)23)19(24)27-11-13-3-5-15(20)6-4-13/h2-7,9,14H,8,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 433.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41137506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).