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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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).