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

C26H28FN3O7 — CID 23878867

IUPACethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28FN3O7/c1-3-37-26(33)19-13-21(24(31)28-14-15-4-9-18(27)10-5-15)29(25(32)16-6-7-16)23(19)17-8-11-22(36-2)20(12-17)30(34)35/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,28,31)
InChIKeyBUWADVOYWXYNKD-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.29
Rot. Bonds9

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

ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate (PubChem CID 23878867) has the molecular formula C26H28FN3O7 and a molecular weight of 513.52 g/mol. Its IUPAC name is ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
PubChem CID23878867
Molecular FormulaC26H28FN3O7
Molecular Weight513.52 g/mol
Exact Mass513.19
IUPAC Nameethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C26H28FN3O7/c1-3-37-26(33)19-13-21(24(31)28-14-15-4-9-18(27)10-5-15)29(25(32)16-6-7-16)23(19)17-8-11-22(36-2)20(12-17)30(34)35/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,28,31)
InChIKeyBUWADVOYWXYNKD-UHFFFAOYSA-N
XLogP3.29
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23794437
ethyl 2-(3-bromo-4-methoxyphenyl)-1-(cyclohexanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 23904099
ethyl 1-(3-bromobenzoyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 23740922
methyl 5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)-4-phenyl-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 23828773
methyl 2-[(4-fluorophenyl)methylcarbamoyl]-4-(4-methoxybenzoyl)-5-(4-methoxy-3-nitrophenyl)-3-phenylpyrrolidine-1-carboxylate
CID 23798574
ethyl 5-[(4-fluorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 23739606
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
methyl 1-(2-bromobenzoyl)-5-[(4-methylphenyl)methylcarbamoyl]-2-(2-nitrophenyl)pyrrolidine-3-carboxylate
CID 23825936
3-(cyclopropanecarbonyl)-N-[(4-fluorophenyl)methyl]-2-propyl-1,3-thiazolidine-4-carboxamide
CID 42748491
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methoxy-3-nitrobenzamide
CID 55800772
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 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate (CID 23878867) is ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CC(C(=O)NCc2ccc(F)cc2)N(C(=O)C2CC2)C1c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate?
The InChIKey is BUWADVOYWXYNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O7/c1-3-37-26(33)19-13-21(24(31)28-14-15-4-9-18(27)10-5-15)29(25(32)16-6-7-16)23(19)17-8-11-22(36-2)20(12-17)30(34)35/h4-5,8-12,16,19,21,23H,3,6-7,13-14H2,1-2H3,(H,28,31).
What are the key properties of ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate?
ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate has a molecular weight of 513.52 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropanecarbonyl)-5-[(4-fluorophenyl)methylcarbamoyl]-2-(4-methoxy-3-nitrophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23878867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).