S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate

C14H21NO4S — CID 101452677

IUPACS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
SMILESCCN1C(=O)C[C@@H](C(C(C)=O)C(=O)SC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO4S/c1-6-15-10(17)7-9(12(15)18)11(8(2)16)13(19)20-14(3,4)5/h9,11H,6-7H2,1-5H3/t9-,11?/m0/s1
InChIKeyHGJKXNXXBPPJSK-FTNKSUMCSA-N
MW299.39 g/mol
LogP1.64
Rot. Bonds4

About S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate

S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate (PubChem CID 101452677) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate.

Molecular Properties

Compound NameS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
PubChem CID101452677
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameS-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate
SMILESCCN1C(=O)C[C@@H](C(C(C)=O)C(=O)SC(C)(C)C)C1=O
InChIInChI=1S/C14H21NO4S/c1-6-15-10(17)7-9(12(15)18)11(8(2)16)13(19)20-14(3,4)5/h9,11H,6-7H2,1-5H3/t9-,11?/m0/s1
InChIKeyHGJKXNXXBPPJSK-FTNKSUMCSA-N
XLogP1.64
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate?
The IUPAC name of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate (CID 101452677) is S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate.
What is the SMILES notation for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate?
The canonical SMILES for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate is CCN1C(=O)C[C@@H](C(C(C)=O)C(=O)SC(C)(C)C)C1=O.
What is the InChIKey of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate?
The InChIKey is HGJKXNXXBPPJSK-FTNKSUMCSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-6-15-10(17)7-9(12(15)18)11(8(2)16)13(19)20-14(3,4)5/h9,11H,6-7H2,1-5H3/t9-,11?/m0/s1.
What are the key properties of S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate?
S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate has a molecular weight of 299.39 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxobutanethioate is sourced from PubChem (CID 101452677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).