tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate

C22H31NO4S — CID 139404960

IUPACtert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H31NO4S/c1-21(2,3)27-19(25)9-7-8-15-10-12-16(13-11-15)23-18(24)14-17(20(23)26)28-22(4,5)6/h10-13,17H,7-9,14H2,1-6H3
InChIKeyFBDBATGKVLXKAF-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate

tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate (PubChem CID 139404960) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate
PubChem CID139404960
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Nametert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1
InChIInChI=1S/C22H31NO4S/c1-21(2,3)27-19(25)9-7-8-15-10-12-16(13-11-15)23-18(24)14-17(20(23)26)28-22(4,5)6/h10-13,17H,7-9,14H2,1-6H3
InChIKeyFBDBATGKVLXKAF-UHFFFAOYSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174135081
CID 174135081
1-[4-(4-oxopentyl)phenyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 145439446
N-(4-butylphenyl)-3-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 92514907
methyl 3-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 2437160
methyl 3-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 3453894
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
ethyl 2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568637
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
tert-butyl 6-[(3R,5S)-3,5-dihydroxycyclopenten-1-yl]hexanoate
CID 134905717
4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]butanoic acid
CID 86174212
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
1-[4-(2,2-dimethyl-3-oxo-4-phenylbutyl)phenyl]-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 155068574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate (CID 139404960) is tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate is CC(C)(C)OC(=O)CCCc1ccc(N2C(=O)CC(SC(C)(C)C)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate?
The InChIKey is FBDBATGKVLXKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-21(2,3)27-19(25)9-7-8-15-10-12-16(13-11-15)23-18(24)14-17(20(23)26)28-22(4,5)6/h10-13,17H,7-9,14H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate?
tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate has a molecular weight of 405.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl]butanoate is sourced from PubChem (CID 139404960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).