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

C15H22N2O6S — CID 87277998

IUPAC4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C15H22N2O6S/c1-10(2)8-23-13(20)16-6-4-15(5-7-16,12(19)22-3)17-11(18)9-24-14(17)21/h10H,4-9H2,1-3H3
InChIKeyNKILDPNCCMHCRK-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.48
Rot. Bonds4

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

4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate (PubChem CID 87277998) has the molecular formula C15H22N2O6S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
PubChem CID87277998
Molecular FormulaC15H22N2O6S
Molecular Weight358.42 g/mol
Exact Mass358.12
IUPAC Name4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C15H22N2O6S/c1-10(2)8-23-13(20)16-6-4-15(5-7-16,12(19)22-3)17-11(18)9-24-14(17)21/h10H,4-9H2,1-3H3
InChIKeyNKILDPNCCMHCRK-UHFFFAOYSA-N
XLogP1.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.48
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 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate (CID 87277998) is 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate is COC(=O)C1(N2C(=O)CSC2=O)CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
The InChIKey is NKILDPNCCMHCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O6S/c1-10(2)8-23-13(20)16-6-4-15(5-7-16,12(19)22-3)17-11(18)9-24-14(17)21/h10H,4-9H2,1-3H3.
What are the key properties of 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate?
4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate has a molecular weight of 358.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 1-O-(2-methylpropyl) 4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 87277998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).