methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate

C12H21NO4S — CID 117269926

IUPACmethyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(CC2CCS(=O)(=O)CC2)CN1
InChIInChI=1S/C12H21NO4S/c1-17-12(14)11-7-10(8-13-11)6-9-2-4-18(15,16)5-3-9/h9-11,13H,2-8H2,1H3
InChIKeyYQNJFZFKSQPRPJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.35
Rot. Bonds3

About methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate

methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 117269926) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID117269926
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(CC2CCS(=O)(=O)CC2)CN1
InChIInChI=1S/C12H21NO4S/c1-17-12(14)11-7-10(8-13-11)6-9-2-4-18(15,16)5-3-9/h9-11,13H,2-8H2,1H3
InChIKeyYQNJFZFKSQPRPJ-UHFFFAOYSA-N
XLogP0.35
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 ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-methylpiperidin-4-yl)methyl]pyrrolidine-2-carboxylate
CID 117269936
methyl 4-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 117270104
[4-[(1,1-dioxothian-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 117270425
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl (2S)-4-(3-methylbutyl)pyrrolidine-2-carboxylate
CID 143708498
methyl (2S)-4-(difluoromethoxymethyl)pyrrolidine-2-carboxylate
CID 130415000
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl 1,1,3-trioxo-1,4-thiazepane-5-carboxylate
CID 138039764
methyl (2S,4R)-4-[2-(2-methylpropoxy)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 174304979
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate (CID 117269926) is methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(CC2CCS(=O)(=O)CC2)CN1.
What is the InChIKey of methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is YQNJFZFKSQPRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-17-12(14)11-7-10(8-13-11)6-9-2-4-18(15,16)5-3-9/h9-11,13H,2-8H2,1H3.
What are the key properties of methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate?
methyl 4-[(1,1-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 275.37 g/mol, XLogP of 0.35, 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-dioxothian-4-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 117269926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).