7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate

C15H22NO5S- — CID 59687897

IUPAC7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate
SMILESCC(=O)CCN1C(=O)CC(SCCCCCCC(=O)[O-])C1=O
InChIInChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20)/p-1
InChIKeyGTFKIBOMOJBUOM-UHFFFAOYSA-M
MW328.41 g/mol
LogP0.53
Rot. Bonds11

About 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate

7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate (PubChem CID 59687897) has the molecular formula C15H22NO5S- and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate.

Molecular Properties

Compound Name7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate
PubChem CID59687897
Molecular FormulaC15H22NO5S-
Molecular Weight328.41 g/mol
Exact Mass328.12
IUPAC Name7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate
SMILESCC(=O)CCN1C(=O)CC(SCCCCCCC(=O)[O-])C1=O
InChIInChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20)/p-1
InChIKeyGTFKIBOMOJBUOM-UHFFFAOYSA-M
XLogP0.53
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate?
The IUPAC name of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate (CID 59687897) is 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate.
What is the SMILES notation for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate?
The canonical SMILES for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate is CC(=O)CCN1C(=O)CC(SCCCCCCC(=O)[O-])C1=O.
What is the InChIKey of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate?
The InChIKey is GTFKIBOMOJBUOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23NO5S/c1-11(17)7-8-16-13(18)10-12(15(16)21)22-9-5-3-2-4-6-14(19)20/h12H,2-10H2,1H3,(H,19,20)/p-1.
What are the key properties of 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate?
7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate has a molecular weight of 328.41 g/mol, XLogP of 0.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,5-dioxo-1-(3-oxobutyl)pyrrolidin-3-yl]sulfanylheptanoate is sourced from PubChem (CID 59687897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).