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

C20H21FN2O4 — CID 20724745

IUPACbenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate
SMILESCOC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H21FN2O4/c1-26-18-12-22(19(24)11-15-7-9-17(21)10-8-15)23(13-18)20(25)27-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeyBOYHBAGUJONEOG-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.78
Rot. Bonds5

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

benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate (PubChem CID 20724745) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate
PubChem CID20724745
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namebenzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate
SMILESCOC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H21FN2O4/c1-26-18-12-22(19(24)11-15-7-9-17(21)10-8-15)23(13-18)20(25)27-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3
InChIKeyBOYHBAGUJONEOG-UHFFFAOYSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate (CID 20724745) is benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate is COC1CN(C(=O)Cc2ccc(F)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate?
The InChIKey is BOYHBAGUJONEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-26-18-12-22(19(24)11-15-7-9-17(21)10-8-15)23(13-18)20(25)27-14-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3.
What are the key properties of benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate?
benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-fluorophenyl)acetyl]-4-methoxypyrazolidine-1-carboxylate is sourced from PubChem (CID 20724745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).