methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate

C28H26BrN3O6 — CID 23825936

IUPACmethyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccccc2Br)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H26BrN3O6/c1-17-11-13-18(14-12-17)16-30-26(33)24-15-21(28(35)38-2)25(20-8-4-6-10-23(20)32(36)37)31(24)27(34)19-7-3-5-9-22(19)29/h3-14,21,24-25H,15-16H2,1-2H3,(H,30,33)
InChIKeyALWZWMKPGCFTQJ-UHFFFAOYSA-N
MW580.44 g/mol
LogP4.73
Rot. Bonds7

About methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate

methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 23825936) has the molecular formula C28H26BrN3O6 and a molecular weight of 580.44 g/mol. Its IUPAC name is methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID23825936
Molecular FormulaC28H26BrN3O6
Molecular Weight580.44 g/mol
Exact Mass579.10
IUPAC Namemethyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccccc2Br)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C28H26BrN3O6/c1-17-11-13-18(14-12-17)16-30-26(33)24-15-21(28(35)38-2)25(20-8-4-6-10-23(20)32(36)37)31(24)27(34)19-7-3-5-9-22(19)29/h3-14,21,24-25H,15-16H2,1-2H3,(H,30,33)
InChIKeyALWZWMKPGCFTQJ-UHFFFAOYSA-N
XLogP4.73
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate (CID 23825936) is methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CC(C(=O)NCc2ccc(C)cc2)N(C(=O)c2ccccc2Br)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is ALWZWMKPGCFTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O6/c1-17-11-13-18(14-12-17)16-30-26(33)24-15-21(28(35)38-2)25(20-8-4-6-10-23(20)32(36)37)31(24)27(34)19-7-3-5-9-22(19)29/h3-14,21,24-25H,15-16H2,1-2H3,(H,30,33).
What are the key properties of methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate?
methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 580.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23825936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).