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

C29H34BrFN2O5 — CID 23904099

IUPACethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H34BrFN2O5/c1-3-38-29(36)22-16-24(27(34)32-17-18-9-12-21(31)13-10-18)33(28(35)19-7-5-4-6-8-19)26(22)20-11-14-25(37-2)23(30)15-20/h9-15,19,22,24,26H,3-8,16-17H2,1-2H3,(H,32,34)
InChIKeyNHSBWCKISGVAAD-UHFFFAOYSA-N
MW589.50 g/mol
LogP5.31
Rot. Bonds8

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

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 23904099) has the molecular formula C29H34BrFN2O5 and a molecular weight of 589.50 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID23904099
Molecular FormulaC29H34BrFN2O5
Molecular Weight589.50 g/mol
Exact Mass588.16
IUPAC Nameethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C29H34BrFN2O5/c1-3-38-29(36)22-16-24(27(34)32-17-18-9-12-21(31)13-10-18)33(28(35)19-7-5-4-6-8-19)26(22)20-11-14-25(37-2)23(30)15-20/h9-15,19,22,24,26H,3-8,16-17H2,1-2H3,(H,32,34)
InChIKeyNHSBWCKISGVAAD-UHFFFAOYSA-N
XLogP5.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
CID 23878867
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
dimethyl 2-(3-bromo-4-methoxyphenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenylpyrrolidine-1,3-dicarboxylate
CID 23909723
ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 23739606
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
(3S,4R)-1-(cyclopentanecarbonyl)-N-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93150921
methyl (2S,4S,5R)-5-(4-bromophenyl)-4-[(4-fluorophenyl)methylcarbamoyl]-1-methylpyrrolidine-2-carboxylate
CID 46211710
methyl 2-(3-bromo-4-methoxyphenyl)-4-methyl-1-(4-methylbenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23737546
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
N-[(3-ethyl-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 110781731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 23904099) is ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CCCCC2)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is NHSBWCKISGVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrFN2O5/c1-3-38-29(36)22-16-24(27(34)32-17-18-9-12-21(31)13-10-18)33(28(35)19-7-5-4-6-8-19)26(22)20-11-14-25(37-2)23(30)15-20/h9-15,19,22,24,26H,3-8,16-17H2,1-2H3,(H,32,34).
What are the key properties of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23904099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).