methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate

C12H21NO5S — CID 117238182

IUPACmethyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-17-12(14)11(8-13-3-5-18-6-4-13)10-2-7-19(15,16)9-10/h10-11H,2-9H2,1H3
InChIKeyNVHPXQUMTMCKLF-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.46
Rot. Bonds4

About methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate

methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate (PubChem CID 117238182) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
PubChem CID117238182
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate
SMILESCOC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-17-12(14)11(8-13-3-5-18-6-4-13)10-2-7-19(15,16)9-10/h10-11H,2-9H2,1H3
InChIKeyNVHPXQUMTMCKLF-UHFFFAOYSA-N
XLogP-0.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(1,1-dioxothian-4-yl)-3-morpholin-4-ylpropanoate
CID 117239606
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-piperazin-1-ylpropanoate
CID 117239605
methyl 2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoate
CID 117238483
2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropan-1-ol
CID 117237676
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 71894810
methyl 2-(morpholin-4-ylmethyl)butanoate
CID 117242059
methyl 3,3-dimethyl-2-(morpholin-4-ylmethyl)butanoate
CID 117242468
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
methyl 3-methoxy-2-(oxan-4-yl)propanoate
CID 117239855
N-(1,1-dioxothiolan-3-yl)-2-(2-morpholin-4-ylethylamino)acetamide
CID 108994771

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate?
The IUPAC name of methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate (CID 117238182) is methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate.
What is the SMILES notation for methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate?
The canonical SMILES for methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate is COC(=O)C(CN1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate?
The InChIKey is NVHPXQUMTMCKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-17-12(14)11(8-13-3-5-18-6-4-13)10-2-7-19(15,16)9-10/h10-11H,2-9H2,1H3.
What are the key properties of methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate?
methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate has a molecular weight of 291.37 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-dioxothiolan-3-yl)-3-morpholin-4-ylpropanoate is sourced from PubChem (CID 117238182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).