benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate

C21H22FNO3 — CID 46884646

IUPACbenzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyXBNKNACFODRULP-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.49
Rot. Bonds5

About benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 46884646) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID46884646
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Namebenzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3
InChIKeyXBNKNACFODRULP-UHFFFAOYSA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate (CID 46884646) is benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is XBNKNACFODRULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-16(24)23-13-5-12-21(23,14-17-8-10-19(22)11-9-17)20(25)26-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 355.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).