(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

C43H50N2O3 — CID 161226579

IUPAC(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)C(C)(C)C[C@H]1Cc1ccc(-c2ccccc2)cc1.CC1(C)C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C24H29NO2.C19H21NO/c1-23(2,3)21(26)25-20(16-24(4,5)22(25)27)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18;1-19(2)13-17(20-18(19)21)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h6-14,20H,15-16H2,1-5H3;3-11,17H,12-13H2,1-2H3,(H,20,21)/t20-;17-/m11/s1
InChIKeyUYFAFTFQGWNNPY-GPIYMFQDSA-N
MW642.88 g/mol
LogP8.91
Rot. Bonds6

About (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 161226579) has the molecular formula C43H50N2O3 and a molecular weight of 642.88 g/mol. Its IUPAC name is (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID161226579
Molecular FormulaC43H50N2O3
Molecular Weight642.88 g/mol
Exact Mass642.38
IUPAC Name(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESCC(C)(C)C(=O)N1C(=O)C(C)(C)C[C@H]1Cc1ccc(-c2ccccc2)cc1.CC1(C)C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O
InChIInChI=1S/C24H29NO2.C19H21NO/c1-23(2,3)21(26)25-20(16-24(4,5)22(25)27)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18;1-19(2)13-17(20-18(19)21)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h6-14,20H,15-16H2,1-5H3;3-11,17H,12-13H2,1-2H3,(H,20,21)/t20-;17-/m11/s1
InChIKeyUYFAFTFQGWNNPY-GPIYMFQDSA-N
XLogP8.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.88
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 3024932
(2-methylpropan-2-yl)oxycarbonyl 3-methyl-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylate
CID 123585799
1-(2,2-dimethylpropanoyl)-3-hydroxy-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 77393256
(5S)-1-acetyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 59318478
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
(3S,5R)-3-(hydroxymethyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-ol
CID 129189553
5-[[4-(3-chlorophenyl)phenyl]methyl]-1-(2,2-dimethylpropanoyl)-3-hydroxypyrrolidin-2-one
CID 123710234
(2R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoic acid;(5S)-1-(2,2-dimethylpropanoyl)-3-methyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;methane
CID 158311901
tert-butyl (5S)-3-(2,2-dimethylpropanoyl)-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 53312072
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidin-2-one
CID 77392127
(5R)-5-ethyl-3,3-dimethyl-1-(3-phenylpropanoyl)pyrrolidin-2-one
CID 67737802

Frequently Asked Questions

What is the IUPAC name of (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 161226579) is (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is CC(C)(C)C(=O)N1C(=O)C(C)(C)C[C@H]1Cc1ccc(-c2ccccc2)cc1.CC1(C)C[C@@H](Cc2ccc(-c3ccccc3)cc2)NC1=O.
What is the InChIKey of (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is UYFAFTFQGWNNPY-GPIYMFQDSA-N. The full InChI is InChI=1S/C24H29NO2.C19H21NO/c1-23(2,3)21(26)25-20(16-24(4,5)22(25)27)15-17-11-13-19(14-12-17)18-9-7-6-8-10-18;1-19(2)13-17(20-18(19)21)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h6-14,20H,15-16H2,1-5H3;3-11,17H,12-13H2,1-2H3,(H,20,21)/t20-;17-/m11/s1.
What are the key properties of (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
(5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 642.88 g/mol, XLogP of 8.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-1-(2,2-dimethylpropanoyl)-3,3-dimethyl-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 161226579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).