methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate

C11H21N3O2S — CID 113402349

IUPACmethyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C2CNCC2SC)C1
InChIInChI=1S/C11H21N3O2S/c1-16-11(15)13-8-3-4-14(7-8)9-5-12-6-10(9)17-2/h8-10,12H,3-7H2,1-2H3,(H,13,15)
InChIKeySHSYIMGWNYDXHL-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.12
Rot. Bonds3

About methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate

methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate (PubChem CID 113402349) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate
PubChem CID113402349
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Namemethyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(C2CNCC2SC)C1
InChIInChI=1S/C11H21N3O2S/c1-16-11(15)13-8-3-4-14(7-8)9-5-12-6-10(9)17-2/h8-10,12H,3-7H2,1-2H3,(H,13,15)
InChIKeySHSYIMGWNYDXHL-UHFFFAOYSA-N
XLogP0.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate (CID 113402349) is methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(C2CNCC2SC)C1.
What is the InChIKey of methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is SHSYIMGWNYDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-16-11(15)13-8-3-4-14(7-8)9-5-12-6-10(9)17-2/h8-10,12H,3-7H2,1-2H3,(H,13,15).
What are the key properties of methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 259.37 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(4-methylsulfanylpyrrolidin-3-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 113402349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).