1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate

C15H22N2O6S — CID 87277997

IUPAC1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22N2O6S/c1-14(2,3)23-12(20)16-7-5-15(6-8-16,11(19)22-4)17-10(18)9-24-13(17)21/h5-9H2,1-4H3
InChIKeyYBYUTZGXQMIXIT-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.62
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate (PubChem CID 87277997) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
PubChem CID87277997
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H22N2O6S/c1-14(2,3)23-12(20)16-7-5-15(6-8-16,11(19)22-4)17-10(18)9-24-13(17)21/h5-9H2,1-4H3
InChIKeyYBYUTZGXQMIXIT-UHFFFAOYSA-N
XLogP1.62
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate (CID 87277997) is 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate is COC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The InChIKey is YBYUTZGXQMIXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-14(2,3)23-12(20)16-7-5-15(6-8-16,11(19)22-4)17-10(18)9-24-13(17)21/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate has a molecular weight of 358.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 87277997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).