(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

C21H19FN2O4 — CID 55728541

IUPAC(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-15-7-5-14(11-23)6-8-15/h1-8,17,19,25H,9-10,12-13H2
InChIKeyHFGMYBZYHACICC-UHFFFAOYSA-N
MW382.39 g/mol
LogP1.95
Rot. Bonds5

About (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate

(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55728541) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55728541
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESN#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1
InChIInChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-15-7-5-14(11-23)6-8-15/h1-8,17,19,25H,9-10,12-13H2
InChIKeyHFGMYBZYHACICC-UHFFFAOYSA-N
XLogP1.95
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 55728541) is (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is N#Cc1ccc(COC(=O)C2CC(O)CN2C(=O)Cc2ccccc2F)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is HFGMYBZYHACICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c22-18-4-2-1-3-16(18)9-20(26)24-12-17(25)10-19(24)21(27)28-13-15-7-5-14(11-23)6-8-15/h1-8,17,19,25H,9-10,12-13H2.
What are the key properties of (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate?
(4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55728541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).