(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate

C28H55N7O7 — CID 160613136

IUPAC(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate
SMILESC.C.CN.CN.CN.CN.CN.CNC(=O)Oc1ccc(C)cc1.Cc1ccc(OC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO5.C9H11NO2.5CH5N.2CH4/c1-8-2-4-9(5-3-8)17-12(16)18-13-10(14)6-7-11(13)15;1-7-3-5-8(6-4-7)12-9(11)10-2;5*1-2;;/h2-5H,6-7H2,1H3;3-6H,1-2H3,(H,10,11);5*2H2,1H3;2*1H4
InChIKeyRFSWDTCFFSCCCZ-UHFFFAOYSA-N
MW601.79 g/mol
LogP2.43
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate

(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate (PubChem CID 160613136) has the molecular formula C28H55N7O7 and a molecular weight of 601.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate
PubChem CID160613136
Molecular FormulaC28H55N7O7
Molecular Weight601.79 g/mol
Exact Mass601.42
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate
SMILESC.C.CN.CN.CN.CN.CN.CNC(=O)Oc1ccc(C)cc1.Cc1ccc(OC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H11NO5.C9H11NO2.5CH5N.2CH4/c1-8-2-4-9(5-3-8)17-12(16)18-13-10(14)6-7-11(13)15;1-7-3-5-8(6-4-7)12-9(11)10-2;5*1-2;;/h2-5H,6-7H2,1H3;3-6H,1-2H3,(H,10,11);5*2H2,1H3;2*1H4
InChIKeyRFSWDTCFFSCCCZ-UHFFFAOYSA-N
XLogP2.43
TPSA241.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate (CID 160613136) is (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate is C.C.CN.CN.CN.CN.CN.CNC(=O)Oc1ccc(C)cc1.Cc1ccc(OC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate?
The InChIKey is RFSWDTCFFSCCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5.C9H11NO2.5CH5N.2CH4/c1-8-2-4-9(5-3-8)17-12(16)18-13-10(14)6-7-11(13)15;1-7-3-5-8(6-4-7)12-9(11)10-2;5*1-2;;/h2-5H,6-7H2,1H3;3-6H,1-2H3,(H,10,11);5*2H2,1H3;2*1H4.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate?
(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate has a molecular weight of 601.79 g/mol, XLogP of 2.43, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (4-methylphenyl) carbonate;methanamine;methane;(4-methylphenyl) N-methylcarbamate is sourced from PubChem (CID 160613136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).