1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione

C11H18N2O3S — CID 162242398

IUPAC1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SCC(NC)C(C)=O)C1=O
InChIInChI=1S/C11H18N2O3S/c1-4-13-10(15)5-9(11(13)16)17-6-8(12-3)7(2)14/h8-9,12H,4-6H2,1-3H3
InChIKeyZXZRPYNVLMGHHS-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.04
Rot. Bonds6

About 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione

1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione (PubChem CID 162242398) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
PubChem CID162242398
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(SCC(NC)C(C)=O)C1=O
InChIInChI=1S/C11H18N2O3S/c1-4-13-10(15)5-9(11(13)16)17-6-8(12-3)7(2)14/h8-9,12H,4-6H2,1-3H3
InChIKeyZXZRPYNVLMGHHS-UHFFFAOYSA-N
XLogP0.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 118351913
3-(2-amino-4-methyl-3-oxopentyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
CID 167447952
(5R)-5-amino-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoic acid
CID 159589502
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
(2,5-dioxopyrrolidin-1-yl) 6-[3-[2-[(2-aminoacetyl)amino]-3-oxobutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoate
CID 121459701
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
CID 160938065
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
1-(5-methylhexyl)-3-(2-methylpropylsulfanyl)pyrrolidine-2,5-dione
CID 154948740
2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 64916699
methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione (CID 162242398) is 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione is CCN1C(=O)CC(SCC(NC)C(C)=O)C1=O.
What is the InChIKey of 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione?
The InChIKey is ZXZRPYNVLMGHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-4-13-10(15)5-9(11(13)16)17-6-8(12-3)7(2)14/h8-9,12H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione?
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione has a molecular weight of 258.34 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 162242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).