(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate

C33H45N3O9 — CID 158211543

IUPAC(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate
SMILESCCC(=O)ON1C(=O)CCC1=O.CCCC(=O)Oc1ccc(CC(NC)C(C)=O)cc1.CNC(Cc1ccc(O)cc1)C(C)=O
InChIInChI=1S/C15H21NO3.C11H15NO2.C7H9NO4/c1-4-5-15(18)19-13-8-6-12(7-9-13)10-14(16-3)11(2)17;1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-2-7(11)12-8-5(9)3-4-6(8)10/h6-9,14,16H,4-5,10H2,1-3H3;3-6,11-12,14H,7H2,1-2H3;2-4H2,1H3
InChIKeyGCDHCWHWCWFFAD-UHFFFAOYSA-N
MW627.74 g/mol
LogP3.23
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate

(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate (PubChem CID 158211543) has the molecular formula C33H45N3O9 and a molecular weight of 627.74 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate
PubChem CID158211543
Molecular FormulaC33H45N3O9
Molecular Weight627.74 g/mol
Exact Mass627.32
IUPAC Name(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate
SMILESCCC(=O)ON1C(=O)CCC1=O.CCCC(=O)Oc1ccc(CC(NC)C(C)=O)cc1.CNC(Cc1ccc(O)cc1)C(C)=O
InChIInChI=1S/C15H21NO3.C11H15NO2.C7H9NO4/c1-4-5-15(18)19-13-8-6-12(7-9-13)10-14(16-3)11(2)17;1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-2-7(11)12-8-5(9)3-4-6(8)10/h6-9,14,16H,4-5,10H2,1-3H3;3-6,11-12,14H,7H2,1-2H3;2-4H2,1H3
InChIKeyGCDHCWHWCWFFAD-UHFFFAOYSA-N
XLogP3.23
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.74
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate
CID 22827339
(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
CID 158587463
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
lithium;deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate;1-hydroxypyrrolidine-2,5-dione;3-(4-methoxyphenyl)propanoic acid;methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-(4-methoxyphenyl)propanoate;hydroxide
CID 159293048
6-acetamido-2-((113C)methyl(15N)amino)hexanamide;carbane;(2,5-dioxopyrrolidin-1-yl) (313C)propanoate
CID 160722960
lithium;deuterioethyne;(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate;1-hydroxypyrrolidine-2,5-dione;methanol;3-(4-methoxyphenyl)propanoic acid;methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-(4-methoxyphenyl)propanoate;hydroxide
CID 159839216
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
methyl 3-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]phenyl]propanoate
CID 155293526
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
3-(4-acetyloxyphenyl)-2-(methylamino)propanoic acid
CID 118137398

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate (CID 158211543) is (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate is CCC(=O)ON1C(=O)CCC1=O.CCCC(=O)Oc1ccc(CC(NC)C(C)=O)cc1.CNC(Cc1ccc(O)cc1)C(C)=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate?
The InChIKey is GCDHCWHWCWFFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3.C11H15NO2.C7H9NO4/c1-4-5-15(18)19-13-8-6-12(7-9-13)10-14(16-3)11(2)17;1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-2-7(11)12-8-5(9)3-4-6(8)10/h6-9,14,16H,4-5,10H2,1-3H3;3-6,11-12,14H,7H2,1-2H3;2-4H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate?
(2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate has a molecular weight of 627.74 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) propanoate;4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;[4-[2-(methylamino)-3-oxobutyl]phenyl] butanoate is sourced from PubChem (CID 158211543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).