tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C15H21N2O2+ — CID 7745942

IUPACtert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCc1cccc(N2C(=O)C[C@H]([NH2+]C(C)(C)C)C2=O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-13(18)9-12(14(17)19)16-15(2,3)4/h5-8,12,16H,9H2,1-4H3/p+1/t12-/m0/s1
InChIKeyBFGZERSUPSRMDG-LBPRGKRZSA-O
MW261.34 g/mol
LogP0.99
Rot. Bonds2

About tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7745942) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Nametert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7745942
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Nametert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCc1cccc(N2C(=O)C[C@H]([NH2+]C(C)(C)C)C2=O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-13(18)9-12(14(17)19)16-15(2,3)4/h5-8,12,16H,9H2,1-4H3/p+1/t12-/m0/s1
InChIKeyBFGZERSUPSRMDG-LBPRGKRZSA-O
XLogP0.99
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(3-methylphenyl)-3-[4-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6962996
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6960635
3-(dicyclohexylamino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163802
(3R)-3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 92528251
3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163694
(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
3-(4-hydroxyanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163644
3-(2-hydroxyanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163658
6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
CID 81070323
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7745942) is tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is Cc1cccc(N2C(=O)C[C@H]([NH2+]C(C)(C)C)C2=O)c1.
What is the InChIKey of tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is BFGZERSUPSRMDG-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-10-6-5-7-11(8-10)17-13(18)9-12(14(17)19)16-15(2,3)4/h5-8,12,16H,9H2,1-4H3/p+1/t12-/m0/s1.
What are the key properties of tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 261.34 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7745942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).