methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate

C13H15F2NO2S — CID 79654291

IUPACmethyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO2S/c1-18-12(17)13(16)5-4-9(7-13)19-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyPFSOMSYKGOVANY-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.48
Rot. Bonds3

About methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate

methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate (PubChem CID 79654291) has the molecular formula C13H15F2NO2S and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate
PubChem CID79654291
Molecular FormulaC13H15F2NO2S
Molecular Weight287.33 g/mol
Exact Mass287.08
IUPAC Namemethyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(Sc2ccc(F)c(F)c2)C1
InChIInChI=1S/C13H15F2NO2S/c1-18-12(17)13(16)5-4-9(7-13)19-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyPFSOMSYKGOVANY-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate (CID 79654291) is methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate is COC(=O)C1(N)CCC(Sc2ccc(F)c(F)c2)C1.
What is the InChIKey of methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate?
The InChIKey is PFSOMSYKGOVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2S/c1-18-12(17)13(16)5-4-9(7-13)19-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7,16H2,1H3.
What are the key properties of methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate?
methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-3-(3,4-difluorophenyl)sulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79654291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).