methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate

C12H21NO4S — CID 117270040

IUPACmethyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(CC2CCCS2(=O)=O)CN1
InChIInChI=1S/C12H21NO4S/c1-12(11(14)17-2)7-9(8-13-12)6-10-4-3-5-18(10,15)16/h9-10,13H,3-8H2,1-2H3
InChIKeyQALNWWSMIOIZLY-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.49
Rot. Bonds3

About methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate

methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 117270040) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID117270040
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(CC2CCCS2(=O)=O)CN1
InChIInChI=1S/C12H21NO4S/c1-12(11(14)17-2)7-9(8-13-12)6-10-4-3-5-18(10,15)16/h9-10,13H,3-8H2,1-2H3
InChIKeyQALNWWSMIOIZLY-UHFFFAOYSA-N
XLogP0.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate (CID 117270040) is methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)C1(C)CC(CC2CCCS2(=O)=O)CN1.
What is the InChIKey of methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is QALNWWSMIOIZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(11(14)17-2)7-9(8-13-12)6-10-4-3-5-18(10,15)16/h9-10,13H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate?
methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 117270040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).