methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate

C13H18N2O2S — CID 79654086

IUPACmethyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2ccccn2)C1
InChIInChI=1S/C13H18N2O2S/c1-14-13(12(16)17-2)7-6-10(9-13)18-11-5-3-4-8-15-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyLWTANGNTPVWFOH-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds4

About methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate

methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate (PubChem CID 79654086) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
PubChem CID79654086
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Namemethyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2ccccn2)C1
InChIInChI=1S/C13H18N2O2S/c1-14-13(12(16)17-2)7-6-10(9-13)18-11-5-3-4-8-15-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyLWTANGNTPVWFOH-UHFFFAOYSA-N
XLogP1.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate (CID 79654086) is methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate is CNC1(C(=O)OC)CCC(Sc2ccccn2)C1.
What is the InChIKey of methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate?
The InChIKey is LWTANGNTPVWFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-13(12(16)17-2)7-6-10(9-13)18-11-5-3-4-8-15-11/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate?
methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79654086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).