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

C26H28BrFN2O5 — CID 23794437

IUPACethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C26H28BrFN2O5/c1-3-35-26(33)19-13-21(24(31)29-14-15-4-9-18(28)10-5-15)30(25(32)16-6-7-16)23(19)17-8-11-22(34-2)20(27)12-17/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,29,31)
InChIKeyNRZUMIMXHVRNDF-UHFFFAOYSA-N
MW547.42 g/mol
LogP4.14
Rot. Bonds8

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

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (PubChem CID 23794437) has the molecular formula C26H28BrFN2O5 and a molecular weight of 547.42 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
PubChem CID23794437
Molecular FormulaC26H28BrFN2O5
Molecular Weight547.42 g/mol
Exact Mass546.12
IUPAC Nameethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c(Br)c1
InChIInChI=1S/C26H28BrFN2O5/c1-3-35-26(33)19-13-21(24(31)29-14-15-4-9-18(28)10-5-15)30(25(32)16-6-7-16)23(19)17-8-11-22(34-2)20(27)12-17/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,29,31)
InChIKeyNRZUMIMXHVRNDF-UHFFFAOYSA-N
XLogP4.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
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
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
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-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-2-propyl-1,3-thiazolidine-4-carboxamide
CID 42748491
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 126468587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate (CID 23794437) is ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
The InChIKey is NRZUMIMXHVRNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O5/c1-3-35-26(33)19-13-21(24(31)29-14-15-4-9-18(28)10-5-15)30(25(32)16-6-7-16)23(19)17-8-11-22(34-2)20(27)12-17/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,29,31).
What are the key properties of ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate?
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate has a molecular weight of 547.42 g/mol, XLogP of 4.14, 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-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 23794437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).