methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate

C13H24N2O4S — CID 117239605

IUPACmethyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCNCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12(10-15-6-4-14-5-7-15)11-2-8-20(17,18)9-3-11/h11-12,14H,2-10H2,1H3
InChIKeyWYEMKGDCSOKQEY-UHFFFAOYSA-N
MW304.41 g/mol
LogP-0.49
Rot. Bonds4

About methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate

methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate (PubChem CID 117239605) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
PubChem CID117239605
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate
SMILESCOC(=O)C(CN1CCNCC1)C1CCS(=O)(=O)CC1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12(10-15-6-4-14-5-7-15)11-2-8-20(17,18)9-3-11/h11-12,14H,2-10H2,1H3
InChIKeyWYEMKGDCSOKQEY-UHFFFAOYSA-N
XLogP-0.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1,1-dioxothian-4-yl)-3-(4-methylpiperazin-1-yl)propanoate
CID 117239630
methyl 3-(azepan-1-yl)-2-(1,1-dioxothian-4-yl)propanoate
CID 117239589
methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
CID 117239606
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
CID 117238182
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
methyl 2-bromo-3-(1,4-diazepan-1-yl)propanoate
CID 81100239
methyl 3-(azepan-1-yl)-2-(thiolan-3-yl)propanoate
CID 117238166
1-(1,1-dioxothian-4-yl)-2-piperidin-1-ylethanol
CID 117238604
methyl 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoate
CID 114083688
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448679
3-(azepan-1-yl)-2-piperidin-4-ylpropanoic acid
CID 117239592

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate?
The IUPAC name of methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate (CID 117239605) is methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate?
The canonical SMILES for methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate is COC(=O)C(CN1CCNCC1)C1CCS(=O)(=O)CC1.
What is the InChIKey of methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate?
The InChIKey is WYEMKGDCSOKQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-19-13(16)12(10-15-6-4-14-5-7-15)11-2-8-20(17,18)9-3-11/h11-12,14H,2-10H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate?
methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate has a molecular weight of 304.41 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothian-4-yl)-3-piperazin-1-ylpropanoate is sourced from PubChem (CID 117239605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).