methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate

C10H17NO5S — CID 165444112

IUPACmethyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C2(O)CNC2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-16-8(12)9(10(13)5-11-6-10)3-2-4-17(14,15)7-9/h11,13H,2-7H2,1H3
InChIKeyKCCJIOOHJLJZQA-UHFFFAOYSA-N
MW263.31 g/mol
LogP-1.31
Rot. Bonds2

About methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate

methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate (PubChem CID 165444112) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate
PubChem CID165444112
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Namemethyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(C2(O)CNC2)CCCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-16-8(12)9(10(13)5-11-6-10)3-2-4-17(14,15)7-9/h11,13H,2-7H2,1H3
InChIKeyKCCJIOOHJLJZQA-UHFFFAOYSA-N
XLogP-1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-methoxypiperidine-3-carboxylate
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3-ethyl-1,1-dioxothian-3-ol
CID 83683380

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate (CID 165444112) is methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate is COC(=O)C1(C2(O)CNC2)CCCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate?
The InChIKey is KCCJIOOHJLJZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-16-8(12)9(10(13)5-11-6-10)3-2-4-17(14,15)7-9/h11,13H,2-7H2,1H3.
What are the key properties of methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate?
methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate has a molecular weight of 263.31 g/mol, XLogP of -1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 165444112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).