benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

C24H26FNO3 — CID 18342676

IUPACbenzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=CC1CN(C(CC2CC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1
InChIInChI=1S/C24H26FNO3/c25-21-8-4-7-19(12-21)22-14-26(13-20(22)15-27)23(11-17-9-10-17)24(28)29-16-18-5-2-1-3-6-18/h1-8,12,15,17,20,22-23H,9-11,13-14,16H2
InChIKeyHHAJMUQXFYXTKL-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.95
Rot. Bonds8

About benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate

benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (PubChem CID 18342676) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
PubChem CID18342676
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Namebenzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate
SMILESO=CC1CN(C(CC2CC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1
InChIInChI=1S/C24H26FNO3/c25-21-8-4-7-19(12-21)22-14-26(13-20(22)15-27)23(11-17-9-10-17)24(28)29-16-18-5-2-1-3-6-18/h1-8,12,15,17,20,22-23H,9-11,13-14,16H2
InChIKeyHHAJMUQXFYXTKL-UHFFFAOYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The IUPAC name of benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate (CID 18342676) is benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate.
What is the SMILES notation for benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The canonical SMILES for benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is O=CC1CN(C(CC2CC2)C(=O)OCc2ccccc2)CC1c1cccc(F)c1.
What is the InChIKey of benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
The InChIKey is HHAJMUQXFYXTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3/c25-21-8-4-7-19(12-21)22-14-26(13-20(22)15-27)23(11-17-9-10-17)24(28)29-16-18-5-2-1-3-6-18/h1-8,12,15,17,20,22-23H,9-11,13-14,16H2.
What are the key properties of benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate?
benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate has a molecular weight of 395.47 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-cyclopropyl-2-[3-(3-fluorophenyl)-4-formylpyrrolidin-1-yl]propanoate is sourced from PubChem (CID 18342676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).