1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione

C30H30FNO4 — CID 58522981

IUPAC1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FNO4/c1-21(33)7-16-30(35)32-20-24(17-22-5-3-2-4-6-22)18-28(32)29(34)19-23-8-12-26(13-9-23)36-27-14-10-25(31)11-15-27/h2-6,8-15,24,28H,7,16-20H2,1H3/t24-,28+/m1/s1
InChIKeyILACANKOYQSWFT-YWEHKCAJSA-N
MW487.57 g/mol
LogP5.56
Rot. Bonds10

About 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione

1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione (PubChem CID 58522981) has the molecular formula C30H30FNO4 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione
PubChem CID58522981
Molecular FormulaC30H30FNO4
Molecular Weight487.57 g/mol
Exact Mass487.22
IUPAC Name1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H30FNO4/c1-21(33)7-16-30(35)32-20-24(17-22-5-3-2-4-6-22)18-28(32)29(34)19-23-8-12-26(13-9-23)36-27-14-10-25(31)11-15-27/h2-6,8-15,24,28H,7,16-20H2,1H3/t24-,28+/m1/s1
InChIKeyILACANKOYQSWFT-YWEHKCAJSA-N
XLogP5.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4R)-4-benzyl-1-(2-phenylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522977
1-[(2S,4R)-4-benzyl-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58523168
2-[4-(4-fluorophenoxy)phenyl]-1-[(2S,4R)-4-[(3-fluorophenyl)methyl]-1-[2-(triazol-2-yl)acetyl]pyrrolidin-2-yl]ethanone
CID 58523176
(2S,4R)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 67009450
1-[(2S,4R)-4-[(2,4-difluorophenyl)methyl]-1-[2-(triazol-1-yl)acetyl]pyrrolidin-2-yl]-2-[4-(4-fluorophenoxy)phenyl]ethanone
CID 58522895
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 17040151
(2S,4R)-1-[2-(1,2-dihydrotriazol-3-yl)acetyl]-N-[4-(4-fluorophenoxy)phenyl]-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70897033
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
N-[4-(4-fluoro-3-methylphenoxy)phenyl]-4-[(4-fluorophenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 67378924
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-4-benzyl-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766680

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione (CID 58522981) is 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione?
The InChIKey is ILACANKOYQSWFT-YWEHKCAJSA-N. The full InChI is InChI=1S/C30H30FNO4/c1-21(33)7-16-30(35)32-20-24(17-22-5-3-2-4-6-22)18-28(32)29(34)19-23-8-12-26(13-9-23)36-27-14-10-25(31)11-15-27/h2-6,8-15,24,28H,7,16-20H2,1H3/t24-,28+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione?
1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione has a molecular weight of 487.57 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-benzyl-2-[2-[4-(4-fluorophenoxy)phenyl]acetyl]pyrrolidin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 58522981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).