methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate

C14H17F2NO2S — CID 79653388

IUPACmethyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2cc(F)ccc2F)C1
InChIInChI=1S/C14H17F2NO2S/c1-17-14(13(18)19-2)6-5-10(8-14)20-12-7-9(15)3-4-11(12)16/h3-4,7,10,17H,5-6,8H2,1-2H3
InChIKeyUEGCHGSHTINTMU-UHFFFAOYSA-N
MW301.36 g/mol
LogP2.74
Rot. Bonds4

About methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate

methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate (PubChem CID 79653388) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
PubChem CID79653388
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Namemethyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2cc(F)ccc2F)C1
InChIInChI=1S/C14H17F2NO2S/c1-17-14(13(18)19-2)6-5-10(8-14)20-12-7-9(15)3-4-11(12)16/h3-4,7,10,17H,5-6,8H2,1-2H3
InChIKeyUEGCHGSHTINTMU-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate (CID 79653388) is methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate is CNC1(C(=O)OC)CCC(Sc2cc(F)ccc2F)C1.
What is the InChIKey of methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
The InChIKey is UEGCHGSHTINTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-17-14(13(18)19-2)6-5-10(8-14)20-12-7-9(15)3-4-11(12)16/h3-4,7,10,17H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate?
methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate has a molecular weight of 301.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79653388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).