benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate

C24H27FN2O5 — CID 20724747

IUPACbenzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)22(29)32-20-14-26(21(28)13-17-9-11-19(25)12-10-17)27(15-20)23(30)31-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeyXXIWUZKNXKXZBD-UHFFFAOYSA-N
MW442.49 g/mol
LogP3.72
Rot. Bonds5

About benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate

benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate (PubChem CID 20724747) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate
PubChem CID20724747
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Namebenzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)C(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)22(29)32-20-14-26(21(28)13-17-9-11-19(25)12-10-17)27(15-20)23(30)31-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3
InChIKeyXXIWUZKNXKXZBD-UHFFFAOYSA-N
XLogP3.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate (CID 20724747) is benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate is CC(C)(C)C(=O)OC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate?
The InChIKey is XXIWUZKNXKXZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-24(2,3)22(29)32-20-14-26(21(28)13-17-9-11-19(25)12-10-17)27(15-20)23(30)31-16-18-7-5-4-6-8-18/h4-12,20H,13-16H2,1-3H3.
What are the key properties of benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate?
benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2-dimethylpropanoyloxy)-2-[2-(4-fluorophenyl)acetyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 20724747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).