methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate

C13H21NO4S — CID 66114621

IUPACmethyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate
SMILESCCC(C)N1C(=O)CC(SC(C)CC(=O)OC)C1=O
InChIInChI=1S/C13H21NO4S/c1-5-8(2)14-11(15)7-10(13(14)17)19-9(3)6-12(16)18-4/h8-10H,5-7H2,1-4H3
InChIKeyBBFDGOHWEBADSN-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.60
Rot. Bonds6

About methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate

methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate (PubChem CID 66114621) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate
PubChem CID66114621
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate
SMILESCCC(C)N1C(=O)CC(SC(C)CC(=O)OC)C1=O
InChIInChI=1S/C13H21NO4S/c1-5-8(2)14-11(15)7-10(13(14)17)19-9(3)6-12(16)18-4/h8-10H,5-7H2,1-4H3
InChIKeyBBFDGOHWEBADSN-UHFFFAOYSA-N
XLogP1.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate (CID 66114621) is methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate is CCC(C)N1C(=O)CC(SC(C)CC(=O)OC)C1=O.
What is the InChIKey of methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate?
The InChIKey is BBFDGOHWEBADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-5-8(2)14-11(15)7-10(13(14)17)19-9(3)6-12(16)18-4/h8-10H,5-7H2,1-4H3.
What are the key properties of methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate?
methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate has a molecular weight of 287.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanylbutanoate is sourced from PubChem (CID 66114621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).