2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate

C20H22FNO2 — CID 91517007

IUPAC2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate
SMILESCC(C)(OC(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCCC1
InChIInChI=1S/C20H22FNO2/c1-20(2,22-13-3-4-14-22)24-19(23)17-7-5-15(6-8-17)16-9-11-18(21)12-10-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJKLWVFYJHYZOAD-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.48
Rot. Bonds4

About 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate

2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate (PubChem CID 91517007) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate
PubChem CID91517007
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate
SMILESCC(C)(OC(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCCC1
InChIInChI=1S/C20H22FNO2/c1-20(2,22-13-3-4-14-22)24-19(23)17-7-5-15(6-8-17)16-9-11-18(21)12-10-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyJKLWVFYJHYZOAD-UHFFFAOYSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-pyrrolidin-1-yl-pentanoyl)benzoic acid methyl Ester
CID 11415039
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzoic acid
CID 90281088
Propionic acid 1-(4-oxo-4-phenyl-butyl)-4-phenyl-piperidin-4-yl ester
CID 424716
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-4-phenyl-piperidin-4-yl ester
CID 13869636
Methyl 4-[2-(dimethylamino)-3-oxo-3-phenylpropyl]benzoate;hydrochloride
CID 16243235
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-4-phenyl-piperidin-4-yl ester
CID 44299213
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44299566
[(4S)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301589
[(3R,4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301815
methyl 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxylate
CID 72792767
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 4-ethylbenzoate
CID 76316967
1,2,5-Trimethyl-4-phenylpiperidin-4-yl benzoate
CID 511503

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate?
The IUPAC name of 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate (CID 91517007) is 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate.
What is the SMILES notation for 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate?
The canonical SMILES for 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate is CC(C)(OC(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate?
The InChIKey is JKLWVFYJHYZOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-20(2,22-13-3-4-14-22)24-19(23)17-7-5-15(6-8-17)16-9-11-18(21)12-10-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate?
2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate has a molecular weight of 327.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylpropan-2-yl 4-(4-fluorophenyl)benzoate is sourced from PubChem (CID 91517007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).