methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate

C11H19NO2S — CID 117269988

IUPACmethyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(C2CCCS2)CN1
InChIInChI=1S/C11H19NO2S/c1-11(10(13)14-2)6-8(7-12-11)9-4-3-5-15-9/h8-9,12H,3-7H2,1-2H3
InChIKeyYHZKZDDGPRWLTJ-UHFFFAOYSA-N
MW229.34 g/mol
LogP1.42
Rot. Bonds2

About methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate

methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate (PubChem CID 117269988) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate
PubChem CID117269988
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(C)CC(C2CCCS2)CN1
InChIInChI=1S/C11H19NO2S/c1-11(10(13)14-2)6-8(7-12-11)9-4-3-5-15-9/h8-9,12H,3-7H2,1-2H3
InChIKeyYHZKZDDGPRWLTJ-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate (CID 117269988) is methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate is COC(=O)C1(C)CC(C2CCCS2)CN1.
What is the InChIKey of methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is YHZKZDDGPRWLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-11(10(13)14-2)6-8(7-12-11)9-4-3-5-15-9/h8-9,12H,3-7H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate?
methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 229.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 117269988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).