2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal

C26H31NO3 — CID 139259675

IUPAC2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
SMILESCCC(C=O)(Cc1ccc(C(C)(C)C)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H31NO3/c1-5-26(18-28,16-19-11-13-21(14-12-19)25(2,3)4)22-15-23(29)27(24(22)30)17-20-9-7-6-8-10-20/h6-14,18,22H,5,15-17H2,1-4H3/t22-,26?/m0/s1
InChIKeyOHCWRRRYJJBWKO-CHQVSRGASA-N
MW405.54 g/mol
LogP4.70
Rot. Bonds7

About 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal

2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal (PubChem CID 139259675) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal.

Molecular Properties

Compound Name2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
PubChem CID139259675
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal
SMILESCCC(C=O)(Cc1ccc(C(C)(C)C)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C26H31NO3/c1-5-26(18-28,16-19-11-13-21(14-12-19)25(2,3)4)22-15-23(29)27(24(22)30)17-20-9-7-6-8-10-20/h6-14,18,22H,5,15-17H2,1-4H3/t22-,26?/m0/s1
InChIKeyOHCWRRRYJJBWKO-CHQVSRGASA-N
XLogP4.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-ethyldecanal
CID 139259704
ethyl 2-benzyl-2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)-3-oxobutanoate
CID 139259633
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-nitro-3-phenylpropanoate
CID 139259237
3-benzyl-1-[(4-tert-butylphenyl)methyl]-3H-indol-2-one
CID 102435409
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
3-tert-butyl-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 86073076
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
CID 139188973
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal?
The IUPAC name of 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal (CID 139259675) is 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal.
What is the SMILES notation for 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal?
The canonical SMILES for 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal is CCC(C=O)(Cc1ccc(C(C)(C)C)cc1)[C@H]1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal?
The InChIKey is OHCWRRRYJJBWKO-CHQVSRGASA-N. The full InChI is InChI=1S/C26H31NO3/c1-5-26(18-28,16-19-11-13-21(14-12-19)25(2,3)4)22-15-23(29)27(24(22)30)17-20-9-7-6-8-10-20/h6-14,18,22H,5,15-17H2,1-4H3/t22-,26?/m0/s1.
What are the key properties of 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal?
2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal has a molecular weight of 405.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]butanal is sourced from PubChem (CID 139259675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).