(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane

C30H36N4O11 — CID 158010800

IUPAC(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane
SMILESC.CN.CNC(=O)c1ccc(O)cc1.CNC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C13H12N2O6.C8H9NO2.C7H6O3.CH5N.CH4/c1-14-12(18)8-2-4-9(5-3-8)20-13(19)21-15-10(16)6-7-11(15)17;1-9-8(11)6-2-4-7(10)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;/h2-5H,6-7H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4,8H,(H,9,10);2H2,1H3;1H4
InChIKeyFEVZOWQWMJQQRA-UHFFFAOYSA-N
MW628.64 g/mol
LogP2.68
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane

(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane (PubChem CID 158010800) has the molecular formula C30H36N4O11 and a molecular weight of 628.64 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane
PubChem CID158010800
Molecular FormulaC30H36N4O11
Molecular Weight628.64 g/mol
Exact Mass628.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane
SMILESC.CN.CNC(=O)c1ccc(O)cc1.CNC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C13H12N2O6.C8H9NO2.C7H6O3.CH5N.CH4/c1-14-12(18)8-2-4-9(5-3-8)20-13(19)21-15-10(16)6-7-11(15)17;1-9-8(11)6-2-4-7(10)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;/h2-5H,6-7H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4,8H,(H,9,10);2H2,1H3;1H4
InChIKeyFEVZOWQWMJQQRA-UHFFFAOYSA-N
XLogP2.68
TPSA234.89 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 52.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (2,5-dioxopyrrolidin-1-yl) carbonate
CID 59294693
3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine
CID 158645085
(2,5-dioxopyrrolidin-1-yl) [4-(3-methylbutylcarbamoyl)phenyl] carbonate
CID 129016839
[4-[4-(cyclopropanecarbonylamino)phenyl]phenyl] (2,5-dioxopyrrolidin-1-yl) carbonate;N-cyclopropyl-4-(4-hydroxyphenyl)benzamide
CID 159981063
[4-(methylcarbamoyl)phenyl] carbamate
CID 20789580
acetic acid;4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol;[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl] acetate;[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] acetate;[4-(hydroxymethyl)phenyl] acetate;methane
CID 160510230
4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
CID 158856764
(2,5-dioxopyrrolidin-1-yl) 3-(4-hydroxyphenoxy)-2-methylpropanoate;ethane
CID 143259221
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
[4-(methylcarbamoyl)phenoxy]carbonylazanide;yttrium(3+)
CID 20789579
carbanide;(2,5-dioxopyrrolidin-1-yl) 4-phenylmethoxybenzoate;4-hydroxy-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]benzamide;iodoform;iodomethane;2-methoxyethanamine;N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-phenylmethoxybenzamide;4-phenylmethoxybenzoic acid;bis(vanadium)
CID 159339818
4-hydroxy(11C)benzoic acid
CID 11275035

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane (CID 158010800) is (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane is C.CN.CNC(=O)c1ccc(O)cc1.CNC(=O)c1ccc(OC(=O)ON2C(=O)CCC2=O)cc1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane?
The InChIKey is FEVZOWQWMJQQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6.C8H9NO2.C7H6O3.CH5N.CH4/c1-14-12(18)8-2-4-9(5-3-8)20-13(19)21-15-10(16)6-7-11(15)17;1-9-8(11)6-2-4-7(10)5-3-6;8-6-3-1-5(2-4-6)7(9)10;1-2;/h2-5H,6-7H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4,8H,(H,9,10);2H2,1H3;1H4.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane?
(2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane has a molecular weight of 628.64 g/mol, XLogP of 2.68, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [4-(methylcarbamoyl)phenyl] carbonate;4-hydroxybenzoic acid;4-hydroxy-N-methylbenzamide;methanamine;methane is sourced from PubChem (CID 158010800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).