ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C29H28BrFN2O5 — CID 23740922

IUPACethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccc(Br)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C29H28BrFN2O5/c1-3-38-29(36)24-16-25(27(34)32-17-18-7-11-22(31)12-8-18)33(28(35)20-5-4-6-21(30)15-20)26(24)19-9-13-23(37-2)14-10-19/h4-15,24-26H,3,16-17H2,1-2H3,(H,32,34)
InChIKeyKSXXPBRCLAAWQS-UHFFFAOYSA-N
MW583.45 g/mol
LogP5.05
Rot. Bonds8

About ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 23740922) has the molecular formula C29H28BrFN2O5 and a molecular weight of 583.45 g/mol. Its IUPAC name is ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID23740922
Molecular FormulaC29H28BrFN2O5
Molecular Weight583.45 g/mol
Exact Mass582.12
IUPAC Nameethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccc(Br)c2)C1c1ccc(OC)cc1
InChIInChI=1S/C29H28BrFN2O5/c1-3-38-29(36)24-16-25(27(34)32-17-18-7-11-22(31)12-8-18)33(28(35)20-5-4-6-21(30)15-20)26(24)19-9-13-23(37-2)14-10-19/h4-15,24-26H,3,16-17H2,1-2H3,(H,32,34)
InChIKeyKSXXPBRCLAAWQS-UHFFFAOYSA-N
XLogP5.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
methyl 1-benzoyl-2-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23731610
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 23739606
ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
CID 23878867
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylate
CID 23909438
(3R,4R)-N-[(4-fluorophenyl)methyl]-1-(4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxamide
CID 93148499
(2S,4S)-3-(3,5-dimethoxybenzoyl)-N-[(4-fluorophenyl)methyl]-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 93097559
(3S,4S)-1-(3-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150934

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 23740922) is ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)c2cccc(Br)c2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is KSXXPBRCLAAWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN2O5/c1-3-38-29(36)24-16-25(27(34)32-17-18-7-11-22(31)12-8-18)33(28(35)20-5-4-6-21(30)15-20)26(24)19-9-13-23(37-2)14-10-19/h4-15,24-26H,3,16-17H2,1-2H3,(H,32,34).
What are the key properties of ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 583.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23740922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).